59192177 -OEChem-03282417123D 51 54 0 0 0 0 0 0 0999 V2000 -4.6260 1.2250 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 1.3593 1.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 2.4531 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -1.7124 -1.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 2.8006 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 -0.4986 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 3.3675 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 0.5982 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4648 -1.5886 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 0.6653 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 1.7427 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -0.6844 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 2.3195 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 2.7526 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 0.1194 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.4956 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 1.7906 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 2.2236 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -0.9468 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 0.4111 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -0.3880 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 -2.6932 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -1.4914 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -1.2465 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 -3.7005 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -2.4985 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 -2.0360 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -3.6032 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 -2.2362 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -0.0656 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2043 -0.9312 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 4.2935 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 3.6238 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 1.3515 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 0.1410 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 2.5683 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 2.3486 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 3.1297 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 0.3165 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 1.4157 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 2.2311 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 0.7862 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -0.5782 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -2.7791 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 -0.6364 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.0723 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -4.5602 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -2.4226 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 -2.4784 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -4.3872 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 -2.8443 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 19 1 0 0 0 0 4 29 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 22 2 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 59192177 > 1.2 > 1 27 58 44 59 17 16 25 65 43 61 60 20 54 45 29 39 48 3 9 50 35 7 66 68 28 73 12 19 53 38 69 11 13 56 55 40 30 70 37 62 71 10 21 41 8 33 24 42 51 31 64 22 34 67 15 46 72 2 14 18 63 49 5 57 32 36 47 4 6 23 26 52 > 44 1 -0.36 10 0.09 11 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.31 2 -0.57 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 0.16 3 -0.73 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 6 0.14 7 0.44 8 0.28 9 -0.14 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 10 12 15 19 20 21 rings 6 4 12 19 24 27 29 rings 6 5 11 13 14 17 18 rings 6 9 22 23 25 26 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0387337100000001 > 87.2101 > 40.629 > 10074138 170 17344931632703055497 10169797 241 17988087802579549900 10369192 42 12901548988963150573 10391435 84 18337376227931839056 10571361 74 18118112589952845498 11135609 99 18410568484211039726 11387372 6 18057621875539561873 117089 54 18338238279497879055 11756154 5 18340759386666433302 12422481 6 17346331422393970015 12643181 29 18336540526180401365 1361 87 18261105331459563351 13690498 29 17894912902098112541 13782708 43 18343863308060035016 13947930 73 18343014523422028670 14150023 24 17908994197682256273 14211702 104 18412543236573773040 14251764 75 8755136209952612626 14647877 103 11239998971113006730 14950920 106 14907600364047382973 14951699 99 10375874095192950466 15131766 46 12035712190966540797 15510800 12 18341604954253116439 15530120 55 16951138416030405599 15575132 122 8862939485328854613 15684393 108 17531821275851851311 17138139 8 18040149609282026802 17627616 140 18043804282569533739 1768 210 8862675560316697755 18603816 31 18335431119032495769 19053607 189 8934461561428237463 21196832 93 18335144228275967398 21307412 95 18335127705868985637 2260408 40 14692580905454923684 229767 8 18045508766432761883 23379529 103 18191302878788318809 23424784 1240 18192995048489335361 25122255 55 18412823616497379257 2747138 104 17703503299959559952 2748736 6 9151181917411736899 2838139 119 8069767173345774577 3089732 80 18413110588842467839 32027 91 18269269222581144929 3459 39 8718824271467305540 3862424 121 17387712711037578915 392239 28 15913034435086861188 439807 62 18261115183876780311 44062 13 18334290981583450581 4756326 101 15050901764033503201 58902169 19 16950849102969851246 6636798 310 15266480985492786223 7918774 8 18341898527851954469 7970288 3 18410854317978181916 8863177 126 18341610447125904152 9980921 52 17554598879689029743 999808 66 18059856138732505660 > 575.11 20.28 4.65 1.72 16.57 0.75 -0.01 22.19 2.05 -5.37 -0.77 -0.26 0.2 1.86 > 1258.378 > 309.6 > 2 5 10 $$$$