3837201 -OEChem-05032420523D 51 55 0 1 0 0 0 0 0999 V2000 -4.6409 -2.0921 0.9225 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5803 2.2243 0.5914 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 1.3178 -1.3642 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -2.9915 -1.0332 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1255 -1.2891 -2.1785 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 0.3288 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 1.0032 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 0.5271 1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 1.4481 -0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -0.9149 -0.7589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 0.2138 0.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 0.6300 -1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7053 2.1467 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 2.6265 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 0.2964 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 1.4527 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 0.0553 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 -1.0486 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8677 -0.1445 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3633 -2.3250 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4239 -1.4226 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 0.5586 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 -2.5107 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 0.2932 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -0.1045 2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 0.7672 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 0.4490 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -0.0260 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 0.8457 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 0.0691 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 -1.2530 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5125 0.9455 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3690 0.4840 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 -1.7144 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 -0.8460 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 0.0673 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 2.7092 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 2.3253 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 3.4851 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 2.8875 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9156 1.8057 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 2.1258 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4626 0.6963 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -3.1854 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4429 -1.5705 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1082 -3.5060 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -0.1410 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -0.4761 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 1.0961 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -0.3367 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 1.2375 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 22 2 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 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 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 M END > 3837201 > 1 > 1 155 136 104 100 75 105 92 32 68 85 102 88 139 33 84 137 18 128 69 114 93 40 118 24 141 149 83 36 60 34 147 144 35 54 57 130 17 127 101 53 135 138 20 150 21 119 58 55 39 78 91 145 148 79 52 74 117 151 115 113 61 134 2 37 107 38 120 11 81 116 122 112 3 63 12 19 76 62 27 80 111 89 124 98 4 42 26 153 129 121 50 125 16 82 109 41 132 95 70 142 29 131 146 64 94 99 45 154 152 51 126 133 22 46 65 73 140 123 108 59 72 43 15 143 9 49 25 71 106 44 96 28 6 56 67 23 87 97 90 103 86 10 30 5 48 31 66 14 47 7 110 8 77 13 > 43 1 -0.19 10 -0.63 11 -0.55 12 0.34 14 0.37 15 0.44 16 0.51 17 -0.14 18 0.18 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.78 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.19 30 0.08 31 0.19 32 0.19 33 0.19 34 0.19 35 0.19 4 -0.19 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.19 50 0.15 51 0.15 6 -0.43 7 -0.57 8 -0.17 9 -0.79 > 6.8 > 9 1 11 donor 1 7 acceptor 1 8 acceptor 3 9 10 15 cation 5 9 12 13 14 15 rings 6 17 18 19 20 21 23 rings 6 24 25 26 27 28 29 rings 6 30 31 32 33 34 35 rings 6 9 10 15 16 17 18 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 003A8D1100000001 > 98.9518 > 45.803 > 10 15 14620793778386809950 10162869 55 18131066052904093328 10319688 67 15985099713496346590 10369192 42 8646769980496956577 10391435 84 15195284227359997405 10554248 39 17749679596595778004 10666366 153 17312821555354317532 10674148 151 14273459197971827892 10917259 69 17751071419408683317 11115154 58 13406798818632435582 11135926 11 18113621171094936299 11136131 41 17131282242111215671 11181472 205 13118271535158627150 11386260 185 17603870052728213620 12082328 90 18260833722360075627 12373685 5 18059299755810745915 12539747 91 17530962497737070156 12539765 74 11169908373581827400 12645989 146 18334019393215319188 13008946 170 18265055920137040780 13008946 282 17988639757723598016 13560911 43 16630527345758481320 13914758 101 18260269641880910392 14040222 275 17676501548701064332 14117953 113 16081083792634536463 14294032 229 14563079270003526806 14359421 15 17844795071304823591 14400156 413 17968101984349776084 14461889 52 15698006236651900070 14849402 71 10015572913500012867 14933364 13 9079118838990456072 15183329 4 16081085991399419409 15392192 104 17132116841368762246 15461852 350 18272658947983365412 16126227 98 11023819574544066436 16728433 281 14563355247406618710 1768 4 12175614075933263426 18603816 31 17917419969796294527 18608769 82 13398626147864288796 20501277 279 12679461980404368426 21223535 225 17676767574870665605 21521721 280 10879995748813038636 21585481 104 12685094753579874346 22149856 69 14476422433644447858 23559900 14 17096384989002617164 24771293 8 12607403286981270800 249057 25 18272104794039005720 2747138 104 14189584047787526506 3103668 31 16805878481878951076 3418910 222 15123518029725846194 3552219 110 8574435348041551374 3633792 109 18261111846555361976 4169191 19 8358265817359630027 4339292 15 17060044974843292917 4353968 344 18336263432102124236 4403749 210 13901915466992230105 45270241 37 11746940863963543818 474113 269 18336825300235418210 4938544 92 12535089490203600859 504579 68 18113051636412804971 5109719 28 13686292488032043786 5758199 1 11672061935082366956 58902169 19 18335703875204489789 59682541 35 14549014386434074762 6126387 218 18412262800799994920 6204607 403 10231745734944138914 6394761 36 16877663461535955984 9663363 56 15482669070986384257 9689198 14 8574714606951436000 9831232 110 17167872959071761410 99344 41 18341897359552726510 9953998 17 11024112062655154807 9962374 69 15123210161605661113 > 651.36 33.13 2.31 1.67 13.33 0.52 -0.48 12.56 7.08 1.82 0.69 -2.95 0.09 -1.73 > 1454.029 > 345.7 > 2 5 10 $$$$