60091308 -OEChem-04242423413D 66 68 0 0 0 0 0 0 0999 V2000 -4.4874 2.0075 -1.0266 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -0.3865 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -2.3932 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 -4.4001 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 0.3767 0.8788 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5862 -0.3181 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7377 0.5006 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 0.5188 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9521 -0.3468 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 -0.3501 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0402 0.5093 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 0.4787 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 0.9294 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -0.6294 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2342 -0.3326 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 0.8309 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9481 1.8731 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 -2.0116 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 0.6207 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 0.4108 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -0.0005 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1686 2.5460 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0212 1.2894 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 0.7846 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 1.1937 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2002 2.2363 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -0.9633 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 1.3550 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -0.5708 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 1.7474 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 -3.6198 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -3.8862 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9336 -0.8163 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -1.1105 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0433 1.2664 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3742 1.0323 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 1.3000 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 1.0232 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3519 -0.8435 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6406 -1.1345 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9398 -1.1234 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 -0.8875 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6359 1.0215 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3729 1.2832 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 0.9996 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 1.2162 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -0.3328 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -0.6727 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9399 -1.0948 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0003 0.2992 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6822 -0.8362 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -2.7354 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -2.0159 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6933 -0.1055 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -0.6049 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3159 3.2842 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8386 1.0690 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.2244 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1571 2.7437 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.0203 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 2.1360 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -1.3571 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 2.8085 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -3.1319 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 -4.8707 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -3.8803 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 31 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 3 0 0 0 20 55 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 23 26 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M CHG 1 5 1 M END > 60091308 > 1.2 > 1 36 31 23 55 66 27 37 20 54 84 82 62 60 44 52 59 61 56 22 63 50 35 26 32 33 74 51 17 19 64 53 21 42 25 72 78 70 81 39 18 75 45 11 79 58 77 67 57 73 14 15 68 71 43 40 28 38 48 47 34 16 65 76 69 24 7 3 29 30 6 83 41 8 13 10 49 80 12 4 2 9 5 46 > 35 1 -0.08 12 0.28 13 0.33 14 0.51 16 0.33 17 0.04 18 0.28 19 -0.15 2 -0.36 20 -0.11 21 0.08 22 -0.15 23 -0.15 24 0.03 25 -0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.66 32 0.06 4 -0.57 5 -0.18 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 > 14 > 8 1 15 hydrophobe 1 2 acceptor 1 4 acceptor 3 6 8 10 hydrophobe 3 7 9 11 hydrophobe 5 1 5 13 16 17 rings 6 13 17 19 22 23 26 rings 6 21 24 27 28 29 30 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0394EBAC00000001 > 68.0176 > 40.679 > 10533779 47 18338524024447204266 10577160 183 17894623752436395039 11135926 11 17675922088513950547 11315181 36 16272209661777600157 11408170 108 15574993919862209048 11524674 6 18271819991221516487 12082328 90 8574437499893298320 12498461 61 18259704514837941275 13383668 254 16056890147673291275 14279260 333 16153425017580799913 15247644 1 14707218715997310745 155225 1 16272203082082926984 1754911 235 13398622849857179576 1818759 1 14923947834848334136 18603816 31 16877951576221084955 2026 5 14779535744552770520 232437 2 15647057041591604936 23569917 315 13624683591595479761 397830 11 18058451066141541196 4403749 210 17988362666858105854 44389302 135 17530680975831905754 4874694 18 18341895164629064935 54039377 194 13334741223913726028 636775 8 10375858689467766693 6669772 16 18198922314529248775 6673363 416 11743834763824083019 68570916 9 18190187956596560284 9953998 17 18413392037790639021 > 639.81 39.92 3.3 1.91 150.38 4.98 -0.48 -7.4 -31.5 -11.76 0.7 1.37 0.17 -0.7 > 1314.233 > 368.8 > 2 5 10 $$$$