57049403 -OEChem-05012417463D 46 48 0 1 0 0 0 0 0999 V2000 1.6484 0.8069 0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -0.8194 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -3.0901 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 0.9859 -1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -1.2151 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -2.5155 0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 0.4053 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0027 1.4829 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -0.6360 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.3741 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.8980 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -1.3585 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -1.8904 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 -0.9815 0.1625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3507 0.1332 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -1.1171 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -2.6006 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -2.8661 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 1.4537 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -2.2921 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 2.3522 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 1.7755 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 3.5727 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.9958 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 3.8945 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -0.0676 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 2.3516 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.0693 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 2.3278 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 2.6680 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -2.1164 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -0.7078 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 0.2568 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -0.1516 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 0.2718 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 1.7024 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.3751 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.4769 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -3.8341 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 2.1114 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 1.0856 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 4.2720 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 3.2456 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -1.8494 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -3.3613 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 4.8441 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 46 1 0 0 0 0 M END > 57049403 > 0.8 > 1 39 37 68 71 57 16 79 44 59 23 33 46 42 53 32 66 31 89 49 72 69 77 30 13 41 38 12 36 20 6 7 86 55 52 26 73 2 56 5 58 61 24 25 83 87 80 22 76 84 47 29 8 14 51 21 28 78 15 3 50 60 90 64 88 75 10 62 18 63 74 27 45 85 9 34 65 82 19 17 48 11 54 40 67 70 35 81 4 43 > 37 1 -0.36 10 0.08 11 0.28 12 0.09 13 -0.15 14 0.36 15 0.14 16 0.54 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 31 0.15 35 0.36 36 0.36 37 0.15 38 0.37 39 0.15 4 -0.99 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 5 -0.73 6 -0.8 7 0.41 9 -0.14 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 19 21 22 23 24 25 rings 6 9 10 12 13 17 18 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 0366813B00000001 > 69.3301 > 50.777 > 10006869 2 18189893111940369539 10498660 4 18261663831283365365 10616163 171 18411418397418506852 10670039 82 18261405476912246660 12173636 292 18051686651527383589 12403259 226 18341607157434085306 12633257 1 17978220565476256396 12788726 201 18261387888335542387 128993 33 17756141185423788645 13944108 23 16244621497133854652 14081887 123 18410566284312324701 14251757 5 17836663928411359894 14363568 33 17469626442553478745 14713325 29 18410575072078916106 14955137 171 17977677725145725883 17357779 13 18265037219141428173 19930381 70 18051968418271641801 20465049 17 17403180300913755557 20600515 1 17168981351794839831 20775438 99 17479116130555968557 221357 26 18271241599684272564 22393880 68 18271251538966849230 23536364 44 17915201052383673492 23557571 272 18335421300515729511 23558518 356 18261114028330384040 23559900 14 17983290427295251490 469060 322 18337122270662901305 6287921 2 18408893940338745444 6913067 236 17984678246453916250 7399639 24 18200019780871032178 81228 2 18114188522988402227 9709674 26 18269830930655761766 > 481.94 8.33 4.68 1.2 3.84 0.98 0.06 -0.57 -0.62 -3.95 -0.41 0.05 0.21 0.87 > 1035.748 > 263.2 > 2 5 10 $$$$