70693289 -OEChem-05132418003D 57 58 0 0 0 0 0 0 0999 V2000 -0.6974 -0.1482 -0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 0.0967 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 -1.1537 2.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -2.4862 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -3.0840 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 0.2204 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -0.5565 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 -1.6297 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 1.7238 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -2.0159 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.0835 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -1.8902 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 2.0215 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -1.0405 -2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 -0.8481 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 2.6786 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 0.3436 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 -0.0573 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 0.4769 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 3.2283 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 2.9419 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 1.2672 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -1.0129 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 1.3981 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 1.7931 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 -1.3673 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 -0.8164 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -1.9222 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 -3.3094 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 -3.7890 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -3.6715 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -0.2039 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 0.0854 3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -1.9609 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 2.1900 3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 2.1698 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1179 0.2659 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 -0.8727 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 0.7413 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.6162 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 1.6537 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -0.1585 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.7233 -3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -1.5026 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -1.3546 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -0.1163 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 2.6683 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 3.2230 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 4.2753 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 4.0176 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 2.4660 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 2.5468 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 1.5966 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.4366 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 1.8063 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 2.5123 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -2.0799 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 M END > 70693289 > 1.4 > 3 117 124 109 132 77 130 110 40 71 26 115 111 23 112 87 73 57 91 131 1 67 53 96 10 129 134 107 48 81 70 108 78 21 125 61 45 64 68 113 11 114 2 34 101 37 18 30 79 29 82 25 94 58 62 12 97 52 42 102 105 95 32 89 90 63 128 127 24 49 20 100 92 122 106 98 133 43 121 55 69 27 28 80 99 50 60 17 86 76 59 65 103 104 85 72 93 88 16 66 22 47 119 33 54 75 15 8 6 13 31 14 39 123 38 126 56 4 9 120 74 118 19 51 35 36 83 84 7 41 44 116 46 5 > 35 1 -0.36 10 -0.28 11 0.14 12 -0.29 13 -0.29 14 0.14 15 0.42 16 -0.28 17 0.08 18 0.03 19 0.08 2 -0.23 20 0.14 21 0.14 22 -0.15 23 -0.18 24 -0.15 25 -0.15 26 -0.14 27 0.71 3 -0.57 34 0.15 4 0.14 40 0.15 41 0.15 5 0.14 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 7 -0.28 8 -0.29 9 0.14 > 9 > 9 1 1 acceptor 1 11 hydrophobe 1 14 hydrophobe 1 3 acceptor 3 16 20 21 hydrophobe 4 4 5 8 10 hydrophobe 4 6 7 9 13 hydrophobe 6 17 18 19 22 24 25 rings 6 2 18 19 23 26 27 rings > 27 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0436B1A900000003 > 65.1338 > 45.743 > 10615611 76 16200426975173161059 11112662 9 14925651119966722748 12156800 1 15942070528017505884 12633257 1 18337106868852311146 12661589 4 16083082803938110571 12717326 68 17831021591362713267 13075007 39 18407759235663997568 13583140 156 18262508213269449919 150020 26 18337663200282598152 151778 21 18268989963517610032 161222 10 14997124868165312233 17857418 61 15574721270104443575 19377110 9 17060335262860993951 20554085 129 17171781572505736749 23559900 14 17822019674832564783 3459 110 18340481283097014911 474 4 17275090718061389742 508706 21 18118958088455827357 6823239 73 18113620066892370536 > 538.04 12.82 3.4 2.77 9.87 1.05 -0.45 -0.68 -7.04 -4.88 1.12 0.64 -0.31 3.4 > 1102.426 > 310.5 > 2 5 10 $$$$