71103499 -OEChem-04242403193D 54 57 0 1 0 0 0 0 0999 V2000 -0.0179 3.7310 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 1.7387 0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 2.8481 -1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 0.1740 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 0.1244 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.4630 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 1.6372 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 0.3025 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.3517 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.8131 -0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1022 2.5206 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.6110 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 1.3068 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 0.7115 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 0.5782 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 -0.7781 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 -1.1203 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -0.8306 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 1.1684 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -1.0572 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -1.4546 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -1.7967 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -1.9378 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6502 -1.9639 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -2.3410 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -3.2279 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -3.4241 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -0.0155 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -1.5226 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.3991 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 1.8086 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 2.0709 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 0.1996 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -0.1868 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 3.4138 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 2.2838 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 2.1818 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 0.7062 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.7143 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.3093 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 0.8569 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 3.2320 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 3.6229 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 -0.3840 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -0.9916 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 2.2051 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5041 0.3215 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5931 -1.5840 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 -2.1877 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.8086 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 -2.4891 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -2.4947 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -4.0857 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -4.4347 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 71103499 > 0.8 > 4 107 113 38 106 15 84 51 126 83 46 120 10 119 68 109 55 94 26 128 54 125 60 86 61 53 57 64 122 67 108 27 90 116 114 74 21 18 102 32 47 11 97 104 2 92 58 30 49 130 121 80 14 79 127 39 59 50 82 8 88 63 81 98 16 43 62 105 87 70 72 112 3 17 35 91 100 65 13 1 85 115 9 99 33 110 22 23 129 29 24 19 40 44 77 101 89 31 118 73 124 131 37 117 28 123 45 66 76 34 78 56 42 93 111 41 5 71 103 6 52 12 48 69 20 75 36 95 7 25 96 > 36 1 -0.57 10 0.33 11 0.57 12 -0.14 13 0.18 15 -0.18 16 -0.15 17 -0.15 19 -0.3 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.99 4 0.03 42 0.36 43 0.36 44 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 8 0.3 9 0.3 > 6.2 > 9 1 1 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 4 15 18 19 20 rings 6 12 16 17 21 22 24 rings 6 18 20 23 25 26 27 rings 6 2 5 6 7 8 9 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043CF40B00000004 > 74.2627 > 45.763 > 10622 236 18337945684555180227 10693767 8 18268980046823381911 11069576 57 18335707190597384948 11070050 100 14333131857935842574 11135926 11 17898594199892421756 11211813 128 18341890746448010802 11497681 19 18340773642274851278 11552529 35 18053945052769197320 11796584 16 18059298638808148888 11963148 33 17687465668638984154 11991303 11 17681550334229288389 12107183 9 17837219177308993592 12144603 126 18272102620922391969 12166972 35 18342177795178642865 12422481 6 17346323661488409871 12596602 18 17489872648141026024 12623949 98 18059867108438169990 12633257 1 15841543106964715081 12839892 36 17489590052204465151 13150687 139 18044396022674969820 13533116 47 18341050808375880001 13540713 5 18267326307740832393 1361 2 18410011052616049242 13911852 28 18410854317693598639 14347332 77 18411979135700991609 14394314 77 18272656762013927617 14429115 67 18342181046210332087 14429380 30 18263364698826724682 1454969 45 18336267938124249836 14681490 219 18334290955306828825 14840074 17 18059856186019798911 15001296 14 18268985547816586607 15183329 4 16732973233226728357 15361156 5 17972058967255797196 17134984 74 17821723978977122091 17349148 13 18131356340652412149 17492 89 18194965137182872874 17857418 61 18343865532895519475 1813 80 17531537494720127020 19315092 285 18130785638388556402 20028762 73 18341891840926368142 20567600 247 18341889757882495123 20645477 70 17968942014519989193 21133410 171 17319530697312826755 21285901 2 17458334264904668524 21585483 132 17556838528966212935 22224240 67 18198896089216099168 23522609 53 17984736464994505633 23559900 14 18190179181972904593 23569914 152 17760609661768280695 25147074 1 18269293355770714465 2838139 119 9439413406344990011 3004659 81 18261106422191164225 314194 84 18411423946442218489 34797466 226 16371292259382932007 3680242 22 18271535286023470167 3882209 13 17175987177921489475 397830 11 11527658748311834975 4098825 35 18114176446273823157 437795 70 17095791136959540173 444735 86 18187921729850739946 46194498 28 17458903854893360333 463206 1 18269272529305270003 465052 167 18131072636508586270 5081480 168 15502956163492173061 5104073 3 17917147208722411512 5283384 97 18410289233225872815 57035037 87 13335021660288995844 6058803 2 17974018245859055256 6431902 208 18409450284605929163 7808743 9 7925911465776914213 7970288 3 18340764927216878359 96874 4 18202274840861002407 > 534.83 15.93 3.87 1.14 12.31 0.33 0.28 -14.87 1.32 -2.99 0.25 1 0.03 -1.78 > 1161.523 > 290.9 > 2 5 10 $$$$