71267806 -OEChem-05142406493D 51 54 0 1 0 0 0 0 0999 V2000 3.9652 -0.3141 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 2.4775 0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -0.8604 1.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -2.0902 -1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -0.4952 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 0.1550 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -1.3062 0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 1.6621 -0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 2.1315 -0.7218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 -0.0380 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 0.6999 -0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6993 1.2161 0.8692 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7467 0.1762 1.2168 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9039 -0.1936 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 -0.8278 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -0.3435 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3823 0.1845 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -0.4474 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1287 -0.5984 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.3692 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.7453 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.8414 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -0.0821 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -1.1299 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -1.8923 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 2.4513 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 1.0231 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 1.4802 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.3562 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 0.5728 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 0.4401 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -1.2188 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 -1.9094 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -0.6397 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 0.3561 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 1.2591 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -0.0003 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 -1.0739 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5660 0.5907 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1675 -0.2538 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1575 -1.6599 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -2.4831 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -1.8018 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -1.8931 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 -2.4637 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -1.9668 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -2.4133 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 3.1018 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -0.4689 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 3.4798 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -2.9880 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 21 1 0 0 0 0 4 51 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 23 1 0 0 0 0 7 24 2 0 0 0 0 8 20 2 0 0 0 0 8 26 1 0 0 0 0 9 22 1 0 0 0 0 9 26 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 50 1 0 0 0 0 M END > 71267806 > 0.8 > 1 40 89 129 118 79 148 23 110 92 9 146 126 64 47 139 11 145 43 159 51 157 72 162 31 5 17 111 122 49 83 28 154 107 161 93 131 140 70 8 53 128 37 57 69 30 58 152 34 163 134 50 75 61 150 81 35 42 78 27 123 62 38 100 115 65 137 29 56 66 25 77 33 12 106 160 71 127 141 142 91 114 52 7 60 101 86 144 4 147 24 155 116 112 135 120 2 85 84 19 158 82 15 67 97 119 151 109 80 153 121 32 3 90 44 125 54 36 149 117 63 143 104 88 95 94 6 124 45 130 96 108 74 39 87 133 59 18 48 46 136 73 41 156 76 26 14 21 10 103 99 105 22 68 13 102 16 138 98 55 113 20 132 > 26 1 -0.56 10 0.37 11 0.54 12 0.28 13 0.28 16 0.28 2 -0.68 20 0.41 21 0.28 22 0.11 23 0.23 24 0.04 25 0.37 26 0.47 3 -0.68 4 -0.68 44 0.15 48 0.4 49 0.4 5 -0.84 50 0.15 51 0.4 6 0.05 7 -0.57 8 -0.62 9 -0.57 > 6.2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 5 8 20 cation 3 6 7 24 cation 3 8 9 26 cation 5 1 11 12 13 16 rings 5 6 7 22 23 24 rings 6 10 14 15 17 18 19 rings 6 8 9 20 22 23 26 rings > 26 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 043F75DE00000001 > 65.6811 > 71.298 > 10366900 7 17967538935088658688 10906281 52 18335718160328765861 11646440 116 18410301332818477193 11796584 16 15719389551441973633 11963148 33 18040994063919519987 12166972 35 18342742922422377769 12236239 1 17988925600459273783 12403259 415 18409442579613993588 12516196 113 18409445912703430153 12596602 18 17060616711577394267 13140716 1 18118407478201227961 13533116 47 18202563990785372120 13673619 4 18341056216620621860 13782708 43 18131069307587522878 13862211 1 18334290976950619751 14251764 18 18060419127551661552 14840074 17 18411696608367726927 15131766 46 15696001921370308424 15183329 4 13912315785907124481 15537594 2 17676204684287176611 15788980 27 17240196660202518091 17349148 13 17894633642859763517 18222031 100 18260267455916630132 19141452 34 18201437021183986999 20028762 73 18272366486000608247 21130935 74 18202002161771461711 21150785 3 13407084712175418691 21236236 1 18335983069880879709 21267235 1 18334301945933096911 21279426 13 18334564712401954013 21682296 61 18130232536669069998 21792934 111 18334845117794722561 22079108 93 16056591084135109343 23081809 10 17489587896183467053 23402539 116 18412259545799970143 23522609 53 18124348010234912876 23536379 177 17060623295851754075 23559900 14 18334582382144744692 23569914 152 17186130104352615071 23569914 2 15837570412751210569 23569917 315 18272375300033687799 23569943 247 18197784297554883971 23845131 108 17476364898702869913 3004659 81 17675927607546380558 335352 9 18334296491894376047 3472631 163 11455875989088792106 4340502 62 15698002928846600351 465052 167 17894633655924007082 5104073 3 18265331887972920651 5265222 85 15575296383399719555 59755656 215 18259985933679883462 > 486.69 17.2 1.99 1.24 8.71 0.7 -0.25 -6.12 -1.11 -2 0.34 -0.1 -0.15 0.79 > 1041.866 > 266.3 > 2 5 10 $$$$