54664393 -OEChem-04262402293D 70 74 0 1 0 0 0 0 0999 V2000 -0.8260 -4.5435 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.5478 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -3.0042 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 2.7311 1.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 0.1734 -0.8631 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3249 -1.6049 -0.8457 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 -0.4569 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -1.9070 -1.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4388 -0.3944 -1.6326 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8603 -2.1607 -0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6879 -0.8794 -0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5061 -2.5947 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 -0.3510 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -3.4195 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 1.3754 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -0.6131 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 0.6948 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -1.8867 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 2.5899 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -0.7028 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 0.5000 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -1.0603 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 0.4034 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 -1.8420 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5866 -0.3507 2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5466 -0.9773 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 3.2102 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 3.0942 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -0.8827 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 4.3348 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 4.2190 -1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 4.8392 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 -0.6151 2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 3.4272 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -0.7976 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 -2.1642 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 0.0148 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -2.2599 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.8915 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -3.5222 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -2.8029 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -3.4070 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -3.5276 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 1.5862 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.2461 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 1.6927 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 1.3837 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 -0.2503 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 -1.7494 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 0.7881 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 1.2639 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 -5.3327 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -2.7143 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 -2.2178 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 0.3284 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 -1.1426 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 -1.5832 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 -0.1847 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 2.6216 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 -1.2987 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 4.8684 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 4.6112 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 5.7146 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -0.2288 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 2.9100 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 4.4544 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 3.3801 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -1.1772 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3089 0.1582 3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8541 -1.5058 3.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 52 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 19 27 1 0 0 0 0 19 28 2 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 54664393 > 1 > 1 20 16 30 9 31 18 22 27 28 29 10 5 24 21 7 23 17 4 12 19 14 26 11 32 6 33 15 13 2 25 3 8 > 39 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.41 16 0.57 17 -0.15 18 0.62 19 -0.14 2 -0.57 20 0.01 21 -0.15 22 0.3 23 0.3 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 0.28 35 0.14 4 -0.36 46 0.15 47 0.15 5 -0.81 52 0.4 59 0.15 6 -0.47 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.66 9 0.41 > 9 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 19 27 28 30 31 32 rings 6 6 13 17 18 20 21 rings 6 7 22 23 24 25 26 rings > 35 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 03421CC900000001 > 103.1605 > 61.367 > 10305334 12 16911146000090101504 10369192 42 12319452238364897755 10653451 467 18263913346676486165 10930396 42 18051656019841351458 1100329 8 18124895695784107948 11456790 92 17895203182374549657 12422481 6 18199194983762088425 12608794 3 18337380660781479919 12633257 1 18338509837495076690 12788726 201 18114184095272719788 12988421 55 17272536566215767810 13140716 1 17979080714339915677 133893 2 17610603590110011628 13782708 43 17242194533619529139 15775530 1 17404883453036422727 15840311 113 17345210930410330059 16728300 4 17823961360485341842 17980427 23 17917145121616296751 18393751 57 18201146733224866402 19309040 13 15409753977964088712 20600515 1 18343024410320296463 20739085 24 18269292213066262159 21033648 29 18131354064198510923 21344244 78 18412268349792246337 21639891 77 17822275847915010541 22956985 138 17252274989082114970 23559900 14 17558861513847921047 23845131 108 17329995694451486789 25019877 29 17346876766886587950 3187 122 18263646173623736196 3380486 145 18340186527827679109 392239 28 17989196053716836601 469060 322 18199444663291039980 56638632 33 18193826261567555496 57527358 35 15791736291030813367 57527452 28 16153714210555460298 6004065 56 18412542137595336927 7399639 24 18200307698299212990 9777508 108 17619927058124943245 9896288 288 17901368023442977610 9981440 41 17762587644035960260 > 681.86 11.59 5.71 2.38 0.1 6.03 -1.18 -9.56 -12.24 -1.22 2.3 -1.38 0.5 -1.45 > 1467.331 > 377.2 > 2 5 10 $$$$