mirror of
https://github.com/rdkit/rdkit.git
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112 lines
4.1 KiB
Plaintext
112 lines
4.1 KiB
Plaintext
@<TRIPOS>MOLECULE
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MolPort-003-188-453_019_0.279709
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50 52 1 0 0
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SMALL
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USER_CHARGES
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@<TRIPOS>ATOM
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1 S -8.6120 -7.0040 -0.3820 S.o2 1 <1> 1.4470
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2 C -7.0270 -6.7750 0.3880 C.ar 1 <1> -0.0090
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3 N -8.6130 -8.6280 -0.7820 N.am 1 <1> -0.8490
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4 C 0.5110 0.3500 0.0410 C.3 1 <1> 1.1630
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5 C -6.0660 -6.0670 -0.3340 C.ar 1 <1> -0.1500
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6 H -6.2940 -5.7080 -1.3270 H 1 <1> 0.1500
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7 C -3.8050 -5.0550 -0.5920 C.2 1 <1> 0.6340
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8 C -4.7990 -5.8200 0.2300 C.ar 1 <1> 0.0860
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9 O -8.6420 -6.2660 -1.6320 O.2 1 <1> -0.6500
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10 O -9.6530 -6.7780 0.6050 O.2 1 <1> -0.6500
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11 C -0.6720 -0.5690 -0.0670 C.ar 1 <1> -0.1430
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12 C -6.7350 -7.2390 1.6700 C.ar 1 <1> -0.1430
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13 O -2.6400 -4.9070 0.1040 O.3 1 <1> -0.4300
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14 C -0.5740 -1.9010 -0.2360 C.ar 1 <1> -0.1500
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15 H 0.4010 -2.3590 -0.3080 H 1 <1> 0.1500
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16 O -4.0240 -4.6320 -1.7180 O.2 1 <1> -0.5700
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17 C -4.5170 -6.2890 1.5150 C.ar 1 <1> -0.1500
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18 H -3.5480 -6.1030 1.9550 H 1 <1> 0.1500
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19 C -5.4820 -6.9970 2.2330 C.ar 1 <1> -0.1500
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20 H -5.2580 -7.3580 3.2260 H 1 <1> 0.1500
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21 F 0.5260 1.0200 1.2260 F 1 <1> -0.3400
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22 Cl 0.5110 1.2930 -0.9410 Cl 1 <1> -0.3400
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23 Br 1.7040 -0.3010 -0.0500 Br 1 <1> -0.3400
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24 O -7.9970 -11.4510 -1.1640 O.3 1 <1> -0.5600
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25 C -7.6930 -9.0950 -1.8440 C.3 1 <1> 0.1960
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26 H1 -6.6700 -9.0540 -1.4690 H 1 <1> 0.0800
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27 H2 -7.7890 -8.4380 -2.7090 H 1 <1> 0.0800
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28 C -8.6850 -9.6120 0.3440 C.3 1 <1> 0.1960
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29 H1 -9.4870 -9.3200 1.0220 H 1 <1> 0.0800
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30 H2 -7.7360 -9.6090 0.8810 H 1 <1> 0.0800
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31 C -1.6000 -4.1920 -0.5520 C.3 1 <1> 0.2630
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32 H1 -1.6500 -4.3920 -1.6220 H 1 <1> 0.0800
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33 H2 -0.6380 -4.5270 -0.1640 H 1 <1> 0.0800
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34 C -1.7360 -2.7110 -0.3210 C.ar 1 <1> -0.1430
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35 C -2.0060 0.1090 0.0270 C.ar 1 <1> -0.1500
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36 H -2.0990 1.1760 0.1660 H 1 <1> 0.1500
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37 C -8.0090 -10.5360 -2.2750 C.3 1 <1> 0.1200
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38 H1 -8.9970 -10.5560 -2.7360 H 1 <1> 0.0800
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39 H2 -7.2630 -10.8570 -3.0020 H 1 <1> 0.0800
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40 C -8.9620 -11.0340 -0.1800 C.3 1 <1> 0.1200
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41 H1 -8.9300 -11.7290 0.6590 H 1 <1> 0.0800
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42 H2 -9.9540 -11.0540 -0.6310 H 1 <1> 0.0800
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43 C -3.1060 -0.7160 -0.0750 C.ar 1 <1> -0.1500
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44 H -4.0910 -0.2770 -0.0170 H 1 <1> 0.1500
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45 C -7.7440 -8.0100 2.5250 C.3 1 <1> -0.0970
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46 H1 -8.6740 -8.1290 1.9700 H 1 <1> 0.0800
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47 H2 -7.9380 -7.4580 3.4450 H 1 <1> 0.0800
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48 H3 -7.3380 -8.9920 2.7690 H 1 <1> 0.0800
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49 C -2.9950 -2.0970 -0.2500 C.ar 1 <1> -0.1500
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50 H -3.8880 -2.6990 -0.3320 H 1 <1> 0.1500
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@<TRIPOS>BOND
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1 1 2 1
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2 1 3 am
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3 1 9 2
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4 1 10 2
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5 2 5 ar
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6 2 12 ar
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7 3 25 1
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8 3 28 1
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9 4 11 1
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10 4 21 1
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11 4 22 1
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12 4 23 1
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13 5 6 1
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14 5 8 ar
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15 7 8 1
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16 7 13 1
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17 7 16 2
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18 8 17 ar
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19 11 14 ar
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20 11 35 ar
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21 12 19 ar
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22 12 45 1
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23 13 31 1
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24 14 15 1
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25 14 34 ar
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26 17 18 1
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27 17 19 ar
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28 19 20 1
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29 24 37 1
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30 24 40 1
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31 25 26 1
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32 25 27 1
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33 25 37 1
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34 28 29 1
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35 28 30 1
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36 28 40 1
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37 31 32 1
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38 31 33 1
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39 31 34 1
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40 34 49 ar
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41 35 36 1
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42 35 43 ar
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43 37 38 1
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44 37 39 1
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45 40 41 1
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46 40 42 1
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47 43 44 1
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48 43 49 ar
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49 45 46 1
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50 45 47 1
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51 45 48 1
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52 49 50 1
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