11360285 -OEChem-04192419433D 48 58 0 0 0 0 0 0 0999 V2000 -2.8319 -1.2585 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 1.2460 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -1.2567 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 1.2479 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 0.1707 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 -0.8290 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -0.2859 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -0.1776 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 0.8166 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 0.2640 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.8186 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 -0.2822 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -0.1776 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -0.8273 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 0.2640 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 0.1743 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -2.6164 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 2.6072 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -2.6147 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 2.6091 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -3.4712 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 3.4838 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -3.4703 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 3.4850 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -3.2397 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -3.2395 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 3.2795 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 3.2798 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.3023 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -1.4817 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -0.5014 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -0.3195 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.4729 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.4882 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 1.4751 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -0.4962 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -0.3211 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -1.4801 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 0.4865 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.3073 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 -2.9618 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 2.9424 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -2.9597 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 2.9451 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -4.4627 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 4.4744 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 -4.4618 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 4.4756 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 6 10 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 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 26 3 0 0 0 0 27 28 3 0 0 0 0 M END > 11360285 > 0.6 > 1 > 24 1 0.12 17 -0.27 18 -0.27 19 -0.27 2 0.12 20 -0.27 21 -0.09 22 -0.09 23 -0.09 24 -0.09 25 -0.06 26 -0.06 27 -0.06 28 -0.06 3 0.12 4 0.12 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 > 0 > 2 8 1 2 5 6 7 8 9 10 rings 8 3 4 11 12 13 14 15 16 rings > 28 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 00AD581D00000001 > 164.4885 > 10.149 > 10366900 7 18411418418697904958 10675989 125 17398941683525713548 1100329 8 14447688239018972706 11370993 70 18410565189064132435 11513181 2 15748691888567687636 12038231 1 18050568434847157993 12422481 6 11414213857436515915 12539773 59 17632297865517839489 12553582 1 18410578383203522829 12633257 1 18410573989456981312 13122387 1 18410855498788161725 13140716 1 18266458895859849857 13402501 40 18410573989446418432 1361 2 18124867113483816463 13642711 20 13806686476884277811 14114207 22 15005517084016708617 14117953 113 17690839390437677823 14223421 5 18194119844030387465 14725015 67 18262786377079173899 14931854 50 17401487044052556238 17093844 170 17977658711240687938 17977149 70 17545908356492847964 19930381 70 18410852183579882831 20764821 26 18121779705590004148 20775438 99 17837164412739983455 21796203 349 16383977543633610361 22749437 52 18410570690912087267 23536364 44 17767152833668962302 23559900 14 18340764948316720353 238 59 18269533027498040743 3298306 158 17614551546014727813 354706 35 18337094696919814852 437795 70 14889046740984681207 508706 21 18263647272861239471 5309563 4 18048318031341137545 6287921 2 17836669769239574523 9709674 26 18411417284937678575 > 576.23 7.23 5.17 1.18 0 0.11 0 -0.03 0 0 0 0 -0.01 1.78 > 1410.295 > 289.2 > 2 5 10 $$$$