46907755 -OEChem-04182419193D 46 48 0 0 0 0 0 0 0999 V2000 -0.0483 -1.1743 0.8077 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4872 2.3091 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -1.4121 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -0.9961 -1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 1.7721 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 0.2186 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.1297 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -0.0993 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -1.2109 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 -1.4358 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 1.5922 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -1.1934 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1050 2.0529 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -0.8791 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.8157 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.7409 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.4422 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 0.5759 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -1.7905 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -0.4737 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -1.6569 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 2.8657 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 1.9204 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 -0.4963 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 0.9502 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 0.2368 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 -0.1311 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 0.6927 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 -2.0182 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -1.2692 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -2.2558 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -1.6267 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 2.8942 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 2.3774 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6933 1.2469 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -0.6407 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 1.2424 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -2.7259 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -0.4195 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 -2.4754 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 2.5646 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 3.2349 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 3.7200 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 1.8354 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 1.1768 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 2.9031 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 46907755 > 0.8 > 4 78 110 30 101 49 73 105 20 18 55 50 68 76 59 72 88 10 98 79 5 62 46 2 124 57 12 107 32 70 75 26 87 16 106 48 96 41 66 45 64 80 114 115 109 31 71 13 40 99 83 34 17 28 19 85 108 90 119 52 21 65 8 22 9 25 102 39 53 35 74 122 118 14 69 38 86 116 51 95 29 24 7 113 67 15 36 42 94 77 100 89 58 1 117 61 81 11 44 121 60 104 47 37 103 63 23 56 92 111 91 6 112 120 84 93 27 33 54 3 43 123 97 82 > 26 1 -0.08 10 0.37 11 0.45 12 0.46 13 0.06 14 -0.01 15 0.08 16 0.05 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.37 23 0.37 3 -0.82 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.84 6 0.06 9 0.37 > 5.2 > 6 1 2 acceptor 1 5 cation 3 3 4 12 cation 5 1 4 12 14 15 rings 6 16 17 18 19 20 21 rings 6 3 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CBC16B00000004 > 71.9096 > 30.447 > 10498660 4 16917352536631830178 105312 117 17132111359887868183 10554248 39 17988071176080613759 10591671 39 17346316042269226047 10595046 47 18339072791495740431 10670039 82 16773812384953366840 10906281 52 17774455893000418577 11370993 144 18040433278396636011 12107183 9 18266453205303203994 12236239 1 18201715189531738494 12596602 18 18259705597095853627 13073987 5 18261111902295543323 13103583 49 13768508405558588573 13167372 99 18411697673688362584 13668630 136 8502383243403876632 13675066 3 17095521798753701207 13785724 45 17979351955053962762 14251764 38 18267870475680663129 14347332 77 10159707871462786843 14951699 99 18114755888021063284 15163728 17 17846228721926769919 15188451 53 15864370077292260297 15348495 7 17821732744888737346 15475509 35 11746940922927742220 15475509 84 18044646508845382528 15519825 34 16878807022818020721 17349148 13 10809332322507166654 17980427 23 18410576201993042669 19958102 18 11959727170452100277 20281389 69 18260266318077272661 20511986 3 18271513265288014624 21033648 29 16805594838106427855 21315764 268 18114741525856101669 21344244 181 12031780383971559685 21521239 73 11815892344940165892 21637258 2 11097861813076907739 22122407 14 18339651134395575704 22393880 68 14476378415152235719 22950370 63 8214137473873234359 23559900 14 17489315118331675206 23569914 152 12675564044328534081 268830 7 18334003995419822647 270888 7 18271811164663133977 2748736 6 18130506315291317425 2767999 5 17917987244364485553 2838139 119 18202280337796408368 312425 54 17095242518573351033 33382 64 8862938390080552037 351380 3 11818996283381780809 465052 167 11025800881759609914 5104073 3 17894346709248918538 531348 171 10735617773110240771 57724786 102 18411986827538967399 5924683 9 17749395927107544011 633830 44 18412262826591359046 7970288 3 8430014448989543833 8272917 22 18411418389388163598 8863177 126 12180434360447037489 > 456.37 16.78 2.52 1.41 0.11 1.65 -0.1 12.61 3.52 0.99 0 -1.2 -0.17 -1.83 > 954.296 > 261.7 > 2 5 10 $$$$