596401 -OEChem-09042102563D 39 41 0 1 0 0 0 0 0999 V2000 -1.9637 -0.7939 -1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -2.1960 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5264 0.6839 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 0.1369 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -0.3362 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8369 0.6940 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.3589 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 -0.0764 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 0.5398 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -0.1739 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -1.0204 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 1.1227 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 1.1384 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -0.3185 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -0.7650 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 1.0036 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 1.3779 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 0.2722 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 0.4341 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -3.2945 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 1.9301 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 -1.3148 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 1.7219 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 0.5599 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 0.6199 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -1.0634 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.8705 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 1.7091 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 -0.8868 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -1.4994 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 2.3285 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 1.4723 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -3.6145 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -3.0342 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -4.1245 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 0.6092 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 2.7771 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 2.0065 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0604 1.9612 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 22 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 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 596401 > 0.6 > 1 19 6 22 23 14 18 12 15 21 10 17 7 24 2 13 5 8 9 11 20 3 16 4 > 28 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.53 5 0.14 6 0.14 7 0.28 8 -0.14 9 -0.14 > 3.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 7 9 10 rings 6 8 11 12 15 17 19 rings 6 9 10 13 14 16 18 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 000919B100000001 > 83.5622 > 35.551 > 10 15 16443343239319605756 10090160 65 18334295361943333208 10366900 7 18412544323005443969 10759866 29 18130792187696788971 11796584 16 16128660760781101070 12107183 9 17548701781693854905 12236239 1 18272088296657430620 12596602 18 18413109463734966779 12788726 201 17489311841603145313 13533116 47 18342452591845399907 13583140 156 18409172138671627385 13631057 29 18195523916744226703 13760787 19 18343860035258363471 14341114 328 18342174457936293179 14386348 63 16443066075824752779 15342168 16 18041849544421681108 15375358 24 16805044003939302091 1813 80 17909837526883777750 18681886 176 17060333062972659360 200 152 18335415764445160369 20279233 1 16443069374364865547 204376 136 18259987115217343898 20645477 70 18115019706239351275 21033648 29 17385989702669504413 21054139 6 18340480183406039319 21065198 48 18271527486061771249 22224240 67 17822289132385220648 22854114 59 17967533475652533372 2297311 6 16128661864218722665 23402539 116 16917064473096315501 23559900 14 18262234525521900313 26918003 58 17385728006180429497 3004659 81 17203339867046564574 335352 9 18335425678099825566 34797466 226 16056603209403325136 3633792 109 18264479608354595455 42630746 31 18408323268350279314 4340502 62 18260554428688947507 474 4 18336549403877867136 5104073 3 17970056950319363440 542803 24 18130788962118450521 59755656 520 18409728504324425222 621550 34 17749665199585800478 633830 44 18341898511046411142 8272917 22 18337392642985653279 > 408.69 12.55 1.97 1.15 2.25 1.63 -0.1 -5.59 0.22 -2.55 0.29 0.75 0.04 -1.46 > 886.49 > 224 > 2 5 10 $$$$