46947932 -OEChem-03282410363D 54 57 0 1 0 0 0 0 0999 V2000 -3.2608 3.4444 -0.3223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 2.3338 0.7551 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 2.1035 -0.0361 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 2.3570 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 3.2163 0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 -3.5786 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 1.2842 0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -1.9605 1.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 0.0188 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -1.9948 -0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1962 -1.1214 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 0.2032 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 -1.0105 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 0.3072 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.8649 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.9175 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -1.4089 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.9495 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.6437 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 0.9095 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -3.0347 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 0.0140 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -0.0773 2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 0.8640 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 -0.4607 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 0.8961 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -0.9390 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 1.7745 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 -0.0606 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 1.2961 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -0.2221 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 -2.0742 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -1.1591 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 1.0966 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -0.6538 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -0.1559 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 -1.9034 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 0.3388 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5287 1.2482 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 -0.7254 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -1.7906 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 1.5169 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -0.8887 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -2.2113 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -2.5920 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -3.4806 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -3.8530 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 0.0395 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -2.1660 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.1159 3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.5552 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 1.2768 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 -1.9881 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -0.4498 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M END > 46947932 > 0.8 > 1 91 30 60 115 121 36 24 120 19 126 117 69 106 63 42 125 105 122 87 94 44 76 108 82 50 84 118 65 124 21 113 89 37 98 61 34 75 119 77 43 71 107 8 74 67 48 123 114 18 6 81 112 110 85 116 41 66 46 73 4 58 2 16 90 56 99 11 70 101 20 9 47 92 93 39 15 45 97 52 72 7 38 68 31 109 95 12 100 23 17 111 35 26 53 13 28 51 79 80 49 59 104 64 62 78 25 83 3 57 102 54 96 14 88 32 103 29 5 55 127 10 27 33 86 40 22 > 32 1 -0.18 10 0.2 16 -0.14 17 0.14 18 0.12 19 0.57 2 -0.18 20 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 1.45 30 0.18 4 -0.65 42 0.42 48 0.15 49 0.37 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.91 8 -0.55 9 0.36 > 6.6 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 8 10 16 18 19 rings 6 16 18 20 22 23 24 rings 6 25 26 27 28 29 30 rings 6 9 11 12 13 14 15 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CC5E5C00000001 > 62.2688 > 45.779 > 10165383 225 18059295366987210985 11405975 8 18336543940605360274 11578080 2 17986665068629663864 12422481 6 17976804411922312346 12549972 3 18190743235601059208 12788726 201 17987235539080876104 13083527 12 9871458838062935843 13583140 156 17414707976098717016 13782708 43 17273412996936332215 14251751 93 18338509738642172813 14251757 17 17773603719511623245 1454969 45 8574418829459550680 14713325 29 18336552706723886267 14790565 3 18191022300953617668 14840074 17 12895067427324325204 15183329 4 18410289203361237060 15664445 248 14369403239420058524 16628084 112 17682960995036758770 17349148 13 15482679021465422296 17809404 112 17060346240401679798 17980427 23 13110690496368172778 21033648 29 17702928319259443074 21304303 282 16915393082462655393 23198884 109 18260831501160318006 23559900 14 17489016159011847248 2637199 183 18334572434742264593 3004659 81 18187364303995147214 3009799 131 16200428048535099040 350125 39 18410854326911202869 3610482 184 18041859383938295612 4098825 35 18041848445062923164 44062 13 18341894146985689518 5265222 85 18272091660218087156 5283173 99 18272926107860588800 59755656 520 18186802478800710051 7226269 152 17775282738102010568 7399639 24 17191213648649328984 > 597.4 13.47 3.5 1.62 12.29 0.01 -0.43 -3.96 1.55 -3.16 0.14 0.29 0.23 -0.49 > 1261.776 > 340.1 > 2 5 10 $$$$