54708610 -OEChem-10101914403D 45 47 0 0 0 0 0 0 0999 V2000 4.8734 0.5410 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 0.3575 -1.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -0.5277 2.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -0.2125 1.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 0.0762 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -1.0659 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 1.4297 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 1.3761 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 -1.1033 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 0.2449 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.1334 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.0730 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -0.3064 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -0.0960 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -1.2785 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -0.1499 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 1.0953 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 1.1040 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -1.2699 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -2.5736 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 -0.0786 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 2.3772 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.9598 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -2.0362 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 2.2114 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 1.7490 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 -1.3824 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -1.9010 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 2.3386 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 1.2502 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 0.2070 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -0.3295 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 0.4809 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.1777 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -1.2308 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 0.0951 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 2.0201 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -2.1817 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -2.5160 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -2.8325 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -3.4015 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0214 -0.0852 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 2.5304 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 3.2333 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 2.3655 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 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 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 54708610 > 0.6 > 1 19 10 17 12 9 6 15 11 3 8 13 16 7 4 14 18 5 2 > 23 1 -0.56 10 0.28 11 -0.06 12 -0.01 13 0.62 14 0.03 15 -0.14 16 0.28 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 0.14 21 -0.15 22 0.14 3 -0.57 32 0.37 33 0.45 37 0.15 38 0.15 4 -0.73 42 0.15 5 0.44 > 3.2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 5 4 5 11 12 13 rings 6 14 15 17 18 19 21 rings 6 5 6 7 8 9 10 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0342C98200000001 > 58.7141 > 35.526 > 107951 10 18410294705484200311 10906281 52 17531262642609081236 11370993 70 18343014501952609431 11796584 16 17775281664307692406 12107183 9 17763176947544629075 12236239 1 17895187788799998047 12500047 106 18271799138306110807 12788726 201 17844811390876540608 12969540 114 15647326481041174110 13583140 156 17774151465206716376 13760787 19 18412542106886825126 13760787 5 16443055097956870520 13862211 1 14764626400100298468 14573314 32 18343584035984835484 14790565 3 16443067166672938156 15183329 4 18343021047408454084 15788980 27 17275101747267990653 16752209 62 16056603114533723274 16945 1 16153418459049194258 17349148 13 16271935912776739036 17844677 252 18341896337165679249 18186145 218 17530674420682974561 18222031 100 14045730509103453570 200 152 16271930410744265320 204376 136 15936405650056980331 20645477 56 18411138013769638709 20645477 70 16702303481498218356 20871999 31 18342168982216773159 21033650 10 17972060071162749700 21267235 1 18411423951259496495 21682296 61 15481569507391538924 21756936 100 17676212364089335745 22224240 67 15285366098548667345 22393880 68 18272087223316695838 23175994 123 16774078501095235393 23402539 116 18201147789781150197 23402655 69 18334011683664243152 23557571 272 18272938240937244061 23559900 14 17988920072425011162 34797466 226 18059580247181982092 3545911 37 18342176665665469341 4214541 1 18341609317702395229 465052 167 16056601022673699230 474 4 17604147137546486581 5104073 3 18411411817502060931 542803 24 17749108889577764228 59755656 520 17095527279316152539 633830 44 17603302652533966850 7495541 125 17345745434388940251 77779 3 18413102879244010197 9709674 26 18272370892805780919 9981440 41 17179404898358075669 > 430.16 11.72 1.8 1.46 4.53 0.18 -0.61 -2.22 4.66 -1.95 0.18 0.7 0.05 0.27 > 924.132 > 238.6 > 2 5 10 $$$$