mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
223 lines
4.5 KiB
Smarty
223 lines
4.5 KiB
Smarty
BioCAD format, all rights reserved
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Generated coords from CombiChem; Version 12.00-1
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NAME compound 1
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PROP 7 1
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18 18
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1 C 0 0.0000 -50.0 -94.0 86.0 3 6 2 11 U
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2 C 0 0.0000 -188.0 -74.0 82.0 3 1 3 12 U
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3 C 0 0.0000 -244.0 36.0 14.0 3 2 4 13 U
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4 C 0 0.0000 -158.0 128.0 -50.0 3 3 5 14 U
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5 C 0 0.0000 -18.0 108.0 -46.0 3 4 6 15 U
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6 C 0 0.0000 38.0 -2.0 22.0 3 5 1 7 U
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7 C 0 0.0000 186.0 -20.0 26.0 4 6 8 16 17 U
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8 C 0 0.0000 260.0 106.0 22.0 3 7 9 10 U
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9 O 0 0.0000 242.0 190.0 108.0 1 8 U
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10 O 0 0.0000 338.0 126.0 -68.0 2 8 18 U
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11 H 0 0.0000 -12.0 -174.0 136.0 1 1 U
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12 H 0 0.0000 -250.0 -142.0 130.0 1 2 U
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13 H 0 0.0000 -344.0 50.0 12.0 1 3 U
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14 H 0 0.0000 -198.0 208.0 -100.0 1 4 U
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15 H 0 0.0000 42.0 176.0 -92.0 1 5 U
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16 H 0 0.0000 210.0 -78.0 118.0 1 7 U
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17 H 0 0.0000 222.0 -84.0 -56.0 1 7 U
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18 H 0 0.0000 388.0 212.0 -72.0 1 10 U
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1 1.500 1 6 0 0
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2 1.500 2 1 0 0
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3 1.500 3 2 0 0
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4 1.500 4 3 0 0
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5 1.500 5 4 0 0
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6 1.500 6 5 0 0
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7 1.000 7 6 0 0
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8 1.000 8 7 0 0
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9 2.000 9 8 0 0
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10 1.000 10 8 0 0
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11 1.000 1 11 0 0
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12 1.000 2 12 0 0
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13 1.000 3 13 0 0
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14 1.000 4 14 0 0
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15 1.000 5 15 0 0
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16 1.000 7 16 0 0
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17 1.000 7 17 0 0
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18 1.000 10 18 0 0
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CONFS 9
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NAME conf5
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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260.0 106.0 22.0
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242.0 190.0 108.0
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338.0 126.0 -68.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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210.0 -78.0 118.0
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222.0 -84.0 -56.0
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388.0 212.0 -72.0
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NAME conf9
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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260.0 106.0 22.0
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338.0 126.0 -68.0
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244.0 190.0 108.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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210.0 -78.0 118.0
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222.0 -84.0 -56.0
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296.0 276.0 104.0
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NAME conf6
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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232.0 -88.0 148.0
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290.0 -194.0 140.0
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210.0 -40.0 258.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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216.0 -76.0 -62.0
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240.0 74.0 20.0
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240.0 -88.0 340.0
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NAME conf3
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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232.0 -88.0 148.0
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210.0 -40.0 258.0
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290.0 -194.0 140.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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216.0 -76.0 -62.0
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240.0 74.0 20.0
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320.0 -242.0 224.0
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NAME conf4
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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256.0 90.0 90.0
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322.0 74.0 190.0
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246.0 204.0 44.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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206.0 -116.0 80.0
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228.0 -34.0 -74.0
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292.0 280.0 90.0
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NAME conf2
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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240.0 -22.0 162.0
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202.0 -104.0 244.0
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322.0 62.0 196.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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210.0 -114.0 -24.0
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238.0 58.0 -30.0
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356.0 62.0 290.0
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NAME conf7
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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240.0 -22.0 162.0
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322.0 60.0 196.0
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202.0 -104.0 244.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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210.0 -114.0 -24.0
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238.0 58.0 -30.0
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238.0 -102.0 338.0
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NAME conf8
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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248.0 44.0 142.0
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240.0 164.0 156.0
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310.0 -20.0 224.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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206.0 -128.0 28.0
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234.0 18.0 -64.0
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354.0 26.0 302.0
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NAME conf1
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-50.0 -94.0 86.0
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-188.0 -74.0 82.0
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-244.0 36.0 14.0
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-158.0 128.0 -50.0
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-18.0 108.0 -46.0
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38.0 -2.0 22.0
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186.0 -20.0 26.0
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240.0 -22.0 162.0
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298.0 -118.0 206.0
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226.0 76.0 234.0
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-12.0 -174.0 136.0
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-250.0 -142.0 130.0
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-344.0 50.0 12.0
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-198.0 208.0 -100.0
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42.0 176.0 -92.0
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210.0 -114.0 -24.0
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238.0 58.0 -30.0
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262.0 76.0 328.0
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