701067 -OEChem-03282419213D 30 33 0 0 0 0 0 0 0999 V2000 -2.7531 -1.7431 0.1787 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 0.7902 2.3565 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.6374 1.3987 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 -2.0483 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.5804 -0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -0.5147 0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -0.1216 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.7254 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.0012 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -1.3022 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 0.2773 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 2.0644 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 1.6196 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 2.5069 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 0.5364 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 0.6363 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -0.4731 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 0.8194 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -1.4316 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 -0.1439 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -1.2556 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -2.0208 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2835 -0.4171 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 2.7788 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 1.9859 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 3.5533 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 1.6848 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 -2.3036 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 -0.0212 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -1.9945 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M END > 701067 > 0.6 > 1 26 3 10 25 12 24 23 28 11 18 22 21 20 17 30 19 29 27 8 4 14 2 6 9 5 16 15 13 7 > 30 1 1.33 10 -0.17 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.43 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.08 30 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.01 8 0.03 9 0.07 > 2 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 5 3 6 15 16 17 rings 6 16 17 18 19 20 21 rings 6 7 8 11 12 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000AB28B00000001 > 41.2293 > 35.673 > 10498660 4 17967808332069063772 10730089 88 18340769238931195845 10764073 3 17341011856722398043 11640471 11 16298656209789725281 12173636 292 16877949312757365571 12363563 72 16415470528664442200 12553582 1 16988848271959692162 12596599 1 18186523193920139508 12670546 177 18339648940226111892 12714826 92 18413108389734771019 12788726 201 16009885011313715985 12824470 246 14548151312719111501 13675066 3 8214146252965384688 13911987 19 17127307748285059544 13994607 96 16515981276084802661 14123260 362 16370730322408919452 14251757 17 18343298141671562034 14251764 38 17241622799994010548 14863182 85 15609598165674666759 15163728 17 17536016772048181037 15342168 16 15068619332214229509 15475509 35 13465567873702732637 15475509 8 18340476842954880037 15534591 1 17095522851357818353 15961568 22 17752485631985751244 16994733 274 13263218031715009735 17780758 139 11527674025331184598 1813 80 18045783653034596011 18186145 218 18411980247722962248 18915476 22 17486754544475737000 19433438 38 18410859875871682338 19433438 48 14476965570860803236 200 152 17060337418264383896 20645477 70 17560790061474397720 20693207 138 18201163260020910346 20775530 9 16412633934561846119 20871999 31 18260827111782921061 21033650 10 17749965358081763540 21713013 43 18342460382356639090 21731516 1 15338830988729099664 21756936 100 16226343533681559688 21864079 5 15213572339249306068 22182313 1 18270667783479644288 22393880 68 18335986389806047430 22620623 9 18337378440214347823 22646028 28 15410888561550770548 22907989 373 18409452479397365149 235170 7 18411140259858043772 23557571 272 18262232343261685025 23559900 14 18339631283636605424 23596394 208 18343579638476361602 238 59 17988063526838876254 27216 239 11674878917899975979 3027735 51 14548172061701194869 312423 11 14117508891886755608 312425 83 17968956201424345662 3268164 11 17967252026440332375 3472631 163 17531241730049625877 4028521 119 18040994007857168693 46194498 28 18265337390079422220 474 4 15285631062874377288 4921388 177 18408046199587761361 5161694 15 18270955756805072924 5281201 14 18409456911935379268 57724786 102 13623531204313162910 6049 1 18342455975678041232 9709674 26 18271230699068149405 > 427 9.52 2.36 1.97 7.91 0.31 -0.25 1.05 5.21 -1.89 0.32 -0.58 -0.49 2.27 > 920.616 > 235.1 > 2 5 10 $$$$