53477687 -OEChem-03232312143D 53 56 0 1 0 0 0 0 0999 V2000 -4.9677 1.1123 0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 0.0872 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 0.4360 -0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4991 -0.8114 -0.4203 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8153 -0.7124 0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7760 0.3898 -0.8072 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6188 0.5549 0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4930 -0.9619 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4012 1.7643 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 1.7751 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.1178 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -1.8329 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 0.3123 0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6069 -2.1823 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 1.5615 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -1.1897 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -1.0263 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 0.5151 -2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 0.6733 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 1.4877 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 0.1653 1.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5740 0.3816 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -0.8193 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -0.6703 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -1.0459 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 1.9769 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 2.5997 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 2.7047 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 1.7866 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -2.9738 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -2.2345 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -2.7031 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 -2.1722 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 0.5188 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -2.2712 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.1021 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 2.5300 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 1.5633 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -1.3692 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -1.6240 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -1.0822 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -1.9495 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.5020 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.3895 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.2315 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 1.6011 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.6900 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -0.1520 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 1.6222 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.3199 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 0.1068 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 0.8348 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 0.8457 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 53477687 > 0.6 > 1 15 8 2 17 16 9 4 5 11 14 7 12 6 3 13 10 > 6 1 -0.68 13 0.28 2 -0.68 21 0.28 52 0.4 53 0.4 > 2.2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 5 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 20 21 rings > 21 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 0330013700000001 > 74.7621 > 40.726 > 10062212 137 18261954141435136643 10366900 7 18130775763805204592 10646746 165 18341615897244133160 10759866 29 17896046610244442972 1100329 8 14160016427711846768 11132069 177 18409453578987932035 12011746 2 18411130308698270206 12077114 3 17749938977986151277 12119455 92 16773794822911071348 12236239 1 17894354401835752484 12251169 10 18334572447563648498 12382932 28 18412265051383813907 12403814 3 17821729447060618453 12553582 1 18337408105437481693 12633257 1 18342162367845818712 13140716 1 18338234971987244393 13224815 77 18272088305447740871 13581323 91 18333447655673991632 13583140 156 17241026765242128389 13675066 3 18113901554785417329 14081887 123 18273496779953672529 14178342 30 18411427210912768897 14223421 5 18341050705322934532 14289901 80 15841558448756584463 14341114 176 18411139113228356906 15196674 1 18410857693537549115 15375358 24 18342457028445999905 15536298 74 18272658908890660247 15788980 27 17312816087439099269 16945 1 18265335014603545023 17349148 13 18336252518379046623 17804303 29 18194688072957895806 17980427 23 18260826059331493308 1813 80 17022620841328034382 18186145 218 18342746203771493391 19784866 170 18413109450475420922 19862831 5 9727639409734684570 200 152 18272076219889883103 20559304 39 18334869306981383692 20715895 44 17970337123689342277 21452121 103 18200876171295207563 21756936 100 17700119191984757176 22182313 1 18191302680591874855 2334 1 18337678619314813599 23402539 116 18201429307185001981 23419403 2 16390352048020140577 23463225 33 18333453161579393989 23557571 272 17917153904550174855 23559900 14 18341345404783635350 2748010 2 18410584959025345655 2838139 119 14979091722993664178 296302 2 17274820263796167299 34934 24 18341890762883308115 394222 165 17316783254215065988 4340502 62 18340774763160822185 474 4 17846495954417504040 495365 180 17703224001818903403 5104073 3 18339654352027402027 58807428 26 18335975407015678274 633830 44 17846218886167117508 7097593 13 18040987406682611970 7364860 26 18058172734917588526 84936 31 17059777689658183198 9709674 26 18341614759352249271 > 420.43 8.23 2.1 1.37 1.7 0.46 -0.52 -0.81 3.1 0.11 -0.04 -0.69 -0.21 0.28 > 891.167 > 233 > 2 5 10 $$$$