70654963 -OEChem-04192419313D 43 45 0 0 0 0 0 0 0999 V2000 -8.5290 -2.6722 -0.1372 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 1.9866 0.1708 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 2.5532 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 2.8422 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -2.1451 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 1.0695 0.5597 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 0.1523 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 -0.9212 0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.0068 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.2597 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 0.7449 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -1.3803 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 0.6239 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -0.7336 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.6172 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.3869 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 0.4094 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 0.1013 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -0.9807 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7864 -0.5698 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 -0.8782 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0527 -1.2137 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 0.2233 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 1.4420 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -0.9191 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 1.4804 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 0.2818 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 0.2478 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -0.9196 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 0.9296 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -2.0756 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 1.4955 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -2.4933 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.0815 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 0.8928 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 0.3450 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3383 -0.8173 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 -1.3680 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 1.0647 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 2.3676 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -1.9166 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 2.4188 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6942 0.2577 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 39 1 0 0 0 0 8 25 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 70654963 > 0.8 > 1 5 82 143 157 115 94 152 124 71 46 62 110 39 118 150 120 139 61 102 146 122 17 25 105 77 97 19 68 34 22 147 57 144 131 3 151 160 99 140 113 117 154 75 107 127 37 38 130 52 125 165 4 159 60 78 70 155 53 81 164 114 137 56 6 121 58 168 66 80 42 45 23 142 167 116 136 89 156 87 119 132 49 112 63 88 32 10 27 98 31 133 54 36 153 95 73 9 28 65 83 47 26 90 123 149 21 20 15 138 59 50 29 101 96 106 93 85 69 55 148 103 11 104 126 43 134 169 161 12 108 7 40 30 41 24 44 162 64 128 129 92 67 166 79 109 35 8 51 86 100 74 72 158 135 145 14 91 163 84 33 16 2 48 76 141 111 13 18 > 41 1 -0.08 10 -0.14 11 -0.01 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 1.45 20 -0.15 21 -0.15 22 0.08 23 0.12 24 -0.15 25 0.16 26 -0.15 27 0.16 3 -0.65 30 0.42 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.91 7 -0.55 8 -0.62 9 0.5 > 7 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 10 12 13 14 15 16 rings 6 11 17 18 20 21 22 rings 6 8 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04361BF300000001 > 63.9085 > 50.765 > 10 15 17967536792153321536 10369192 42 16989126444090981701 106641 1 18113621205174605736 10674148 151 11384117436217209094 11135609 99 18189900988657650223 11211813 128 18343025505790794455 11315181 36 13190344561072045967 11719270 70 12901545733156453360 11724838 91 18260548939831259502 12082328 90 17775006760741311407 12166972 35 18342459252875842304 12925494 130 18120374526464264320 13422730 43 18411130355605618882 1361 4 18342458123700590759 13631057 29 18410008841466877771 13885169 127 8214147351954909334 14251764 18 18335422370352729572 14849402 71 18342460391232177248 14856354 85 16271923844509604821 15064981 113 12108054652820895659 15142383 8 11458423540355929514 15183329 4 9943526288802732020 15461852 350 18334860519394043182 15728490 51 18340486759417720351 15849732 13 17749107807473021678 17093844 174 10809352143791975797 17686467 74 18339639044621481657 18335252 98 18059860570822789695 18608769 82 18340767130255312083 20105231 36 14117804634544506804 21095123 145 17131834308917518975 21130935 74 18339359639872073418 21150785 3 18202001044747233198 21315763 28 18410292489406831208 21360443 89 18271238439538525551 21365058 27 16988564610876647703 21792934 111 10881676949816505622 220451 1 15410888527138064388 22224240 67 17967813856056272490 23569917 315 18334582326116231722 24771293 8 18260835878064893612 25019877 29 18272091595387831798 28498 318 8502382130901513864 335352 9 18333454249440574638 335507 130 17846779632585681287 34797466 226 17561089124737850780 3663271 9 18339364058828386224 4017518 198 13695867025884809400 4325135 7 18272087201878568221 5381727 24 18413103958394333026 54039377 194 18339077207592533159 559249 180 8214136357392772977 5758199 1 18411703179425089954 59682541 35 18411701027630488251 6009941 240 10447926187699766125 6126387 218 10953457453543095814 6371380 46 12685097011819860396 6394761 36 11458419145992417002 6691757 9 13190341241421574317 9953998 17 18411426081816749529 > 538.88 28.99 2.35 1 19.69 0.52 0 -7.16 1.62 -3.44 0.21 -1.59 0.22 -0.85 > 1124.213 > 309.5 > 2 5 10 $$$$