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@<TRIPOS>MOLECULE |
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6a1c_ligand |
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40 42 1 0 0 |
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SMALL |
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GAST_HUCK |
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@<TRIPOS>ATOM |
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1 C1 0.4970 7.4930 22.1530 C.2 1 MOL 0.1546 |
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2 C2 0.5620 6.9860 23.4360 C.2 1 MOL -0.0008 |
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3 C3 0.2430 7.8730 24.4240 C.2 1 MOL 0.0301 |
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4 C4 -0.1580 9.2080 24.2230 C.2 1 MOL 0.0235 |
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5 C5 -0.2420 9.6520 22.9090 C.2 1 MOL 0.0074 |
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6 C6 0.0960 8.8050 21.8600 C.3 1 MOL 0.1741 |
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7 C10 -0.5550 10.5110 20.2180 C.3 1 MOL 0.0446 |
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8 C11 -0.5250 10.1810 25.2790 C.2 1 MOL 0.0427 |
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9 C14 -0.4280 12.1550 27.2960 C.2 1 MOL 0.2275 |
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10 BR9 0.3690 7.1670 26.0890 Br 1 MOL -0.0372 |
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11 O8 -0.0030 9.2370 20.5540 O.3 1 MOL -0.3399 |
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12 O7 0.8370 6.6740 21.2380 O.2 1 MOL -0.3970 |
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13 N12 -0.5060 11.4200 25.0330 N.2 1 MOL -0.1662 |
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14 N14 -0.5980 12.3770 25.9760 N.pl3 1 MOL -0.1006 |
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15 C17 -0.8840 13.7160 25.7840 C.2 1 MOL 0.1832 |
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16 N16 -0.8600 14.2680 27.0570 N.2 1 MOL -0.2621 |
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17 N15 -0.5720 13.2750 28.0320 N.2 1 MOL -0.2531 |
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18 S19 -0.0580 10.6110 28.0400 S.3 1 MOL -0.0409 |
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19 C20 -0.4930 10.6850 29.7680 C.3 1 MOL 0.0032 |
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20 C18 -1.2150 14.5350 24.5470 C.ar 1 MOL 0.0321 |
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21 C25 -1.5280 13.9600 23.2910 C.ar 1 MOL -0.0478 |
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22 C24 -1.8580 14.7480 22.1570 C.ar 1 MOL -0.0596 |
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23 C23 -1.8990 16.1300 22.3000 C.ar 1 MOL -0.0605 |
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24 C22 -1.6180 16.7160 23.5360 C.ar 1 MOL -0.0596 |
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25 C21 -1.2990 15.9320 24.6580 C.ar 1 MOL -0.0478 |
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26 H1 0.8465 5.9556 23.6442 H 1 MOL 0.0611 |
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27 H2 -0.5741 10.6679 22.7002 H 1 MOL 0.1025 |
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28 H3 1.1405 9.1474 21.9011 H 1 MOL 0.1112 |
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29 H4 -0.5341 10.6432 19.1262 H 1 MOL 0.0530 |
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30 H5 0.0384 11.3050 20.6949 H 1 MOL 0.0530 |
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31 H6 -1.5943 10.5658 20.5741 H 1 MOL 0.0530 |
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32 H7 -0.8114 9.8274 26.2684 H 1 MOL 0.0900 |
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33 H8 -0.2648 9.7205 30.2451 H 1 MOL 0.0373 |
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34 H9 -1.5677 10.8977 29.8668 H 1 MOL 0.0373 |
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35 H10 0.0852 11.4823 30.2579 H 1 MOL 0.0373 |
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36 H11 -1.5151 12.8806 23.1921 H 1 MOL 0.0639 |
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37 H12 -2.0730 14.2827 21.2019 H 1 MOL 0.0621 |
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38 H13 -2.1497 16.7544 21.4501 H 1 MOL 0.0628 |
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39 H14 -1.6464 17.7954 23.6318 H 1 MOL 0.0621 |
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40 H15 -1.1168 16.4086 25.6144 H 1 MOL 0.0639 |
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@<TRIPOS>BOND |
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1 2 1 1 |
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2 6 1 1 |
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3 1 12 2 |
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4 3 2 2 |
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5 4 3 1 |
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6 3 10 1 |
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7 4 5 2 |
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8 8 4 1 |
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9 5 6 1 |
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10 6 11 1 |
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11 11 7 1 |
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12 13 8 2 |
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13 14 9 1 |
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14 9 17 2 |
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15 9 18 1 |
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16 13 14 1 |
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17 14 15 1 |
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18 15 16 2 |
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19 15 20 1 |
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20 16 17 1 |
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21 18 19 1 |
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22 20 21 ar |
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23 20 25 ar |
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24 21 22 ar |
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25 22 23 ar |
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26 23 24 ar |
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27 24 25 ar |
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28 2 26 1 |
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29 5 27 1 |
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30 6 28 1 |
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31 7 29 1 |
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32 7 30 1 |
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33 7 31 1 |
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34 8 32 1 |
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35 19 33 1 |
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36 19 34 1 |
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37 19 35 1 |
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38 21 36 1 |
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39 22 37 1 |
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40 23 38 1 |
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41 24 39 1 |
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42 25 40 1 |
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@<TRIPOS>SUBSTRUCTURE |
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1 MOL 1 |
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