52490798 -OEChem-04262408063D 59 62 0 1 0 0 0 0 0999 V2000 4.7189 -0.1862 1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 0.7261 -0.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 0.5672 -0.8598 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3786 1.9011 0.5948 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 2.4387 1.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 2.1007 1.8053 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 2.4290 2.5867 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 -0.0714 0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3816 0.3971 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.1585 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 0.9621 -2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.6120 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 1.9699 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -1.5432 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -0.1045 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 0.8019 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 2.1093 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.0805 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 0.5328 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -1.9057 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -2.5217 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 1.5240 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -3.2469 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -3.8628 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 0.0430 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 -4.2254 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 -0.3560 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 -1.5140 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 2.0194 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -1.8355 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 0.3900 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.6693 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.8532 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 2.0555 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.5816 -3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 2.5215 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 2.4844 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -0.4573 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 1.1667 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -1.1537 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -2.2722 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 1.7571 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 2.1535 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -3.5290 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -4.6248 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -0.5719 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -0.1682 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -5.2695 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 -0.1339 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.2332 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.2316 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 -1.7656 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 -1.5674 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -2.4518 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3410 -2.0871 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 -2.0988 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 2.7795 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 2.2595 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 2.0125 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 18 19 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 52490798 > 1 > 1 49 51 23 41 42 45 65 53 33 15 52 58 40 2 67 64 55 43 54 66 35 22 27 37 69 29 59 6 68 26 48 50 63 60 24 62 25 72 38 32 8 47 16 30 17 11 19 18 28 14 36 57 7 70 61 12 20 3 34 39 9 44 31 21 46 56 13 4 71 10 5 > 33 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 0.45 14 -0.14 15 -0.15 16 -0.15 17 0.01 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.26 23 -0.15 24 -0.15 26 -0.15 28 0.28 29 0.28 3 -0.81 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 44 0.15 45 0.15 48 0.15 5 -0.34 6 -0.42 8 0.56 9 0.27 > 8.8 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 30 hydrophobe 3 4 5 17 cation 5 4 5 6 7 17 rings 6 10 12 15 16 18 19 rings 6 14 20 21 23 24 26 rings 6 3 8 9 10 11 12 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0320F22E00000001 > 85.3641 > 45.698 > 11582403 64 17273965844846526498 121448 382 18411991247656595805 12422481 6 17896315822931404418 12788726 201 18271804678523876175 14787075 74 18272362118445726437 15131766 46 13552626036269870470 17138139 8 18268129024723074983 17349148 13 18333456426060533229 20511986 3 17604983892123840220 20775438 99 16471461286231742063 22149856 69 17688357480180041113 3633792 109 18188196624583566493 392239 28 18131346428015671041 4409770 3 18191596443882138363 469060 322 18409448064371873493 484989 97 17827354694905217399 6287921 2 17980198587164151011 > 580.74 11.32 3.94 2.2 5.15 4.27 -0.22 -3.66 1.31 -2.77 -1.44 -1.04 -0.94 -2.64 > 1233.071 > 325 > 2 5 10 $$$$