60469532 -OEChem-04262416583D 58 60 0 1 0 0 0 0 0999 V2000 2.6324 2.5980 0.9362 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.7692 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 3.6254 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -1.4808 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 0.7876 -1.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.1867 0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 0.2767 -0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 1.1695 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7458 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 1.2287 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 1.8164 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 0.6995 -1.9581 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0026 0.2658 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 1.0913 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -0.3123 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 0.0846 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 0.9066 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -1.2915 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -1.1069 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -0.2847 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.5653 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -0.3403 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -3.6203 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2507 0.4069 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 -1.6949 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 -4.9041 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2387 -0.2004 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 -2.3023 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1411 -1.5551 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 0.4438 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 2.1441 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.7453 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 1.4473 -3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 0.2292 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 1.5613 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 2.5699 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 0.8414 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 1.6771 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -0.5742 -3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -0.0769 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 1.0840 -4.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 0.2052 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 1.6755 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 1.2656 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -1.8847 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 -0.4175 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 -2.3658 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 -2.9624 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -3.8497 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -3.2252 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 1.4633 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -2.3388 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -4.7158 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 -5.3465 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -5.6360 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 0.3813 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9811 -3.3572 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9104 -2.0280 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 30 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 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 60469532 > 1.2 > 1 195 50 161 150 145 69 129 139 156 184 162 159 24 31 168 196 131 132 59 136 68 45 142 141 44 86 177 17 72 89 35 93 149 74 124 28 12 152 163 179 92 147 135 5 127 154 126 197 48 103 20 32 113 55 77 119 174 175 198 106 178 58 39 125 160 82 85 171 200 140 62 56 167 88 95 148 52 65 170 190 143 104 109 172 41 14 76 194 121 123 30 185 37 47 157 137 67 51 100 108 169 15 183 176 146 118 189 57 13 166 27 22 180 191 79 133 153 165 107 53 91 128 181 90 192 54 130 83 80 73 60 42 36 105 40 43 155 46 193 34 21 114 110 116 10 188 186 111 199 187 182 25 84 33 38 78 18 115 112 3 101 151 99 11 81 9 164 144 63 70 97 71 49 75 7 8 102 134 94 98 23 120 64 29 87 158 2 138 173 26 117 61 4 16 19 96 6 66 122 > 36 1 1.45 10 0.36 11 0.36 12 0.33 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 0.14 22 0.12 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 4 -0.57 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.81 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.85 7 -0.55 8 0.27 9 0.27 > 9.2 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 14 16 17 18 19 20 rings 6 22 24 25 27 28 29 rings 6 5 6 8 9 10 11 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039AB11C00000001 > 61.3271 > 45.688 > 10319926 262 18341062878262655765 10692045 39 17060350604067372671 10883706 89 18199199399700625417 10928967 22 17896016849978706003 11089746 13 11959469906401131253 11135926 11 18196355121954763220 11374522 165 15265948619785169451 11607047 141 18114481010662686925 117089 54 18125731088926257814 11991303 11 14853819814986926543 12107183 9 17918275346586484073 12342043 65 18260545610656676757 12422481 6 17203614774491342949 12596602 18 18269560610379220697 12623949 98 18187365483997869262 12633257 1 16988554749183316397 12778500 126 18202008750050684857 13383661 66 18189623748249817682 13533116 47 18411421755961736761 13673619 4 18113335293074782492 13782708 43 18187361043598056771 14251740 57 18114180877630078114 14251764 30 18334296426979418154 14347424 109 18202281424597240545 14556957 393 13334729103506078647 14767858 380 13984381080441625361 15082195 135 10881398750881359549 15238133 3 15482396451177469489 15301273 46 17749385993190299505 15350500 55 11527653186234877506 15352257 5 18113902684420254403 15475509 35 18339365265708992578 15669420 48 15792023298278763542 15728490 83 17836647418826715910 16120349 189 9366472926282813962 1813 80 16298657395759829533 19246450 95 17130143100872153147 19303781 99 18120922925026503382 20554085 129 14476963355433411535 20715895 44 12751244713361865106 20775530 9 18054774110617703902 21315759 148 18187076308572688249 21421861 104 17846498158100041844 21641784 216 13984649348631363039 21968339 14 8358265834666079910 22033318 11 17844835645058450441 2260408 40 18341039809476961944 22864921 267 18262250975700318547 2303208 19 17967244317501621573 23516275 100 10879983640826530634 2748736 6 13398629455110420051 2838139 119 10375878459059220447 312425 54 18337111289111682427 3459 39 14620798159211370939 3680242 22 18060134332286059302 3862424 121 15647638738660510499 437795 70 17095815416098778915 4435113 14 18042138681219712547 46194498 28 17821727239447487260 513202 73 18336832992226771305 5372103 7 9006761078168226346 6700243 42 17096079169834652174 7918774 8 17240478143911458207 7970288 3 18268427937203826882 86090 222 17894348886538965898 8863177 126 18187361056050104451 > 568.1 18.44 4.15 2.22 20.55 3.16 -1.15 17.93 7.63 -8.77 0.11 1.31 -0.73 3.11 > 1175.788 > 325.1 > 2 5 10 $$$$