60032705 -OEChem-04262406383D 79 85 0 0 0 0 0 0 0999 V2000 -5.4451 0.9649 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 1.4794 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.7704 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -2.9503 -0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6569 -1.3754 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -0.5391 -0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9279 0.7793 -0.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4394 1.5725 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -1.3840 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -2.7442 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -1.7471 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -1.4373 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.8815 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -1.8197 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 -3.6725 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -3.1909 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -0.2833 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -2.2920 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -0.8387 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 0.0161 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -1.9927 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1233 -0.0549 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6012 0.0984 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 0.5642 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7539 0.6208 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2024 1.2294 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3866 -0.8884 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3745 0.3869 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5890 1.3736 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7733 -0.7441 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4104 1.8510 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 -0.5564 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5341 0.7264 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 1.9038 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8778 -0.5037 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8201 0.5379 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8567 0.9543 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4099 0.8886 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8399 1.5835 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3213 1.0718 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7630 0.8992 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4431 2.1565 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6269 1.0227 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6921 1.1341 2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1337 0.9612 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8333 2.1686 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0171 1.0350 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5981 1.0789 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6202 1.6078 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 0.2292 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 0.1888 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -4.7398 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 -3.9090 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 0.3961 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 -3.1951 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 -2.1261 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 0.9250 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -2.6676 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -1.1994 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6090 2.0073 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9616 -1.7663 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0300 2.2645 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3720 -1.5171 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8572 2.7803 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 -1.5385 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3027 2.8670 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4420 -1.4270 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3919 -0.2760 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7438 0.9368 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6270 1.1160 2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4295 0.8078 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8384 2.5967 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1663 0.5746 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0539 1.2256 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8396 0.9182 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3029 2.6149 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6300 0.5985 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6654 1.1273 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7026 1.6173 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 50 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 5 56 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 59 1 0 0 0 0 7 33 1 0 0 0 0 7 38 2 0 0 0 0 8 36 2 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 18 21 2 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 69 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 70 1 0 0 0 0 41 45 2 0 0 0 0 41 71 1 0 0 0 0 42 46 1 0 0 0 0 42 72 1 0 0 0 0 43 47 2 0 0 0 0 43 73 1 0 0 0 0 44 48 2 0 0 0 0 44 74 1 0 0 0 0 45 48 1 0 0 0 0 45 75 1 0 0 0 0 46 49 2 0 0 0 0 46 76 1 0 0 0 0 47 49 1 0 0 0 0 47 77 1 0 0 0 0 48 78 1 0 0 0 0 49 79 1 0 0 0 0 M END > 60032705 > 1.2 > 1 5 4 6 2 3 > 79 1 -0.57 10 0.23 11 0.13 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 -0.15 36 0.3 37 0.09 38 0.3 39 0.18 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.55 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.37 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.06 69 0.06 7 -0.63 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.63 9 -0.15 > 11 > 15 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 3 3 4 11 cation 5 3 4 9 10 11 rings 6 12 17 18 19 20 21 rings 6 23 26 27 28 29 30 rings 6 25 31 32 33 34 35 rings 6 37 40 41 44 45 48 rings 6 39 42 43 46 47 49 rings 6 9 10 13 14 15 16 rings > 49 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 039406C100000001 > 154.3222 > 76.235 > 12559415 43 18411695487577051621 12559415 90 18273216374255136548 14251920 17 18335423453491473429 15219723 13 14923941250030460640 15247644 1 11097854094567581144 15343295 29 18412262822955254894 15890870 6 18410296905050417131 16087824 20 18408327683481545549 21026386 39 13407085821975971809 21057603 11 18261395589144560138 21057603 43 18335981966623411034 23399689 5 18412547604260432173 23528521 120 14692567733628496546 306946 40 17704354390805288474 3092352 35 17458626769484495882 44389302 135 11458431246202797505 57828716 72 16702300170896156320 58716252 7 12973879301204241584 9663363 56 17418378013569567496 > 966.77 98.54 2.8 1.23 5.17 2.16 -0.38 -94.21 -26.43 -4.53 -0.28 3.7 -0.58 0.68 > 2158.624 > 511.5 > 2 5 10 $$$$