5318869 -OEChem-04182421333D 37 39 0 0 0 0 0 0 0999 V2000 -0.0152 0.9065 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -2.4594 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 2.5198 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -2.1617 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -2.9595 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 1.5554 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -0.6796 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 0.6199 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -0.1439 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.4405 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -1.7978 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 0.3019 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -0.9118 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 1.6976 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 1.4700 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 0.1678 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.4173 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.6081 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.8385 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 1.0294 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 1.1447 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.9393 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 2.2165 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 2.7129 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -0.0687 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.1934 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 0.5233 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.9263 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 1.2664 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -2.8292 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -2.1771 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -3.3480 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -3.7543 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 1.6196 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 3.1676 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 1.7496 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 1.5776 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 11 2 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 5318869 > 0.6 > 1 4 3 2 > 31 1 -0.16 10 0.09 11 0.47 12 0.03 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 37 0.45 4 -0.53 5 -0.57 6 -0.53 7 0.09 8 0.08 9 0.05 > 3 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 6 12 17 18 19 20 21 rings 6 7 8 13 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 005128D500000001 > 86.1136 > 45.705 > 10319926 262 18268690862443172664 10411042 1 17617098448441064899 10493431 412 18408889504038214529 10498660 4 18413392029222271160 10646746 165 18412543240974274208 1100329 8 17263292730683042752 11963148 33 18192144021789755651 12107183 9 18116982300794407842 12236239 1 17676764379477949440 12293681 160 17988644056204288225 12390115 104 18342188751835465273 12403259 415 18130785719813846408 12403814 3 17313096467183403597 12633257 1 15864075394473851868 12730499 353 18271814484134439107 12788726 201 17246693842073696146 13140716 1 17831866016223864259 13540713 4 18337408041024015403 14341114 328 17458621233297609296 14790565 3 18336552706354926620 15042514 8 17977107082478986170 15196674 1 18410011018034277259 15536298 74 18340488850681424663 1601671 61 18334295366349563916 16087824 20 18411415143273609255 16752209 62 18266175218055818890 16945 1 18338237184206969243 17980427 23 17822294629743107908 18186145 218 17918281977878819786 18608769 82 18411422852069615763 19784866 170 18408042900947590953 200 152 14907912591169196544 20554085 129 17987778762407613216 20645477 56 18408885114523674233 20645477 70 16917084252222002132 20691752 17 17313105202772707178 21033648 29 18058999709691100384 21279426 13 18342747273835853478 21859007 373 17099166512607167741 22149856 69 18119273700887505433 22182313 1 18266763362124206015 22393880 68 18272376347398260374 23366157 5 18042124254714435746 23402539 116 18341326790638129820 23557571 272 18271815673692693732 23559900 14 18342181025305038996 25147074 1 18263907900467452883 2748010 2 18336836281965796591 2916195 48 18201151174305251728 335352 9 18337954463916641918 3472631 163 18335704974674289604 34934 24 18411976932456660669 350125 39 18192150387077500004 3545911 37 18411140199670712901 469060 322 18192454037313161225 474 4 17967820422428115625 495365 180 17845923031565949234 5104073 3 18263088717439389225 5265222 85 18124606525475891684 56616090 163 18411424972818063199 59755656 215 18339646612379971214 7364860 26 18199466559013651038 7808743 9 18408039632388028824 9981440 41 18334297595147583650 > 438.11 11.36 2.94 0.92 1.24 1.89 0.02 -9.45 0.39 -1.73 0.2 1.04 -0.06 0.68 > 968.564 > 234.6 > 2 5 10 $$$$