51752965 -OEChem-04192408493D 64 66 0 1 0 0 0 0 0999 V2000 0.1608 -1.3058 -1.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -3.6627 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 1.0759 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -0.7515 0.8584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -1.6406 -1.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -0.9632 0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6687 0.2425 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.6864 1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -1.3288 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 0.4073 2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 0.2847 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 1.1979 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -1.9771 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 0.3935 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 1.5276 2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -2.9182 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -0.7522 -3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 2.4831 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 2.3182 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -0.6013 3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -0.0212 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.5477 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -3.4836 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 3.6821 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 1.1589 -3.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 2.7972 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 1.3651 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -4.6507 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -4.7151 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 3.8640 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 2.4317 -2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 3.6812 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -1.8513 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.9926 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -1.2087 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1129 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -1.6410 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -2.6851 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -2.4859 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 0.5320 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -0.5387 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 1.6628 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.0720 -4.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -0.0587 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 3.0549 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -0.5453 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -1.6164 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -0.4063 4.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 0.3376 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -0.7148 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -3.1037 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 4.0553 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 3.4433 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 4.4811 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 0.8312 -4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 1.6624 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 1.8892 -3.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 2.9531 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 0.3968 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -5.3563 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -5.4083 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 4.8370 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 2.2897 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 4.5118 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 12 19 2 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 51752965 > 1.2 > 1 76 127 99 73 38 97 159 50 118 80 58 59 149 18 35 111 140 12 20 48 74 64 69 134 87 61 88 103 41 57 75 86 113 51 114 82 123 39 155 66 24 98 148 158 93 120 17 128 100 108 145 22 107 137 37 53 91 89 130 90 109 150 79 154 2 81 94 52 116 40 36 13 54 129 15 132 84 9 65 46 7 6 151 83 157 78 136 4 3 141 70 119 8 138 56 62 32 47 143 102 19 26 10 153 156 72 55 101 60 23 63 110 124 105 122 106 30 146 29 142 115 104 25 43 96 67 14 117 131 133 95 28 44 77 152 144 125 112 160 34 45 147 139 49 31 92 5 71 121 42 33 11 21 16 68 85 135 27 126 > 41 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 0.3 14 0.2 15 -0.15 16 -0.04 18 -0.14 19 -0.15 2 -0.28 20 0.14 22 -0.14 23 -0.15 24 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 -0.15 36 0.15 37 0.37 4 -0.66 42 0.15 45 0.15 5 -0.73 51 0.15 58 0.15 59 0.15 6 0.5 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.14 8 0.48 9 0.57 > 12 > 8 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 5 2 16 23 28 29 rings 6 22 26 27 30 31 32 rings 6 7 10 12 15 18 19 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B00500000001 > 73.4466 > 40.601 > 10165383 225 17979113485372615065 10985338 15 18337965527694406417 11297750 10 18126872553298618118 11445158 3 15668539204320656710 11578080 2 17843428385816779235 11763715 3 17609490888743561290 12107698 1 17685490249764392464 12160290 23 18041283261715705355 12788726 201 17829017117256027747 13149001 5 18129674010231179006 15219462 58 17897446323106852682 15684970 41 16890064024189213914 15775530 1 18202006572364978890 19319366 153 17261912877834137649 21716022 299 17258794615881994431 22182313 1 18058455477035810132 23419403 2 17702126830795621982 3380486 77 17833003645844900790 3493558 16 16377714592051440741 376196 1 17484758806517654073 469060 322 17124215968773877191 5081480 168 17773891817080652993 550186 7 18124577928317628943 6523845 18 18338813204094240201 > 630.97 9.05 6.02 3.42 1.35 3.83 -0.92 -9.35 -5.62 7.36 0.71 -5.73 -0.76 4.56 > 1334.35 > 353.4 > 2 5 10 $$$$