3597028 -OEChem-05112421123D 63 66 0 1 0 0 0 0 0999 V2000 -0.7479 0.8058 1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -4.4313 2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 2.2081 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 -0.6459 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 0.6191 1.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9797 0.5567 0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 1.0311 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -1.6460 1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 -2.7162 2.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -0.4230 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -0.2706 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 1.1604 -1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -0.0739 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0118 -1.2714 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -1.9537 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -3.0523 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.1528 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -1.5434 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -3.4664 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 -3.7490 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -2.2381 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 2.1348 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -3.3380 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2532 3.1751 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 4.4841 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 2.8315 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -0.7923 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -0.8460 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -0.1065 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 5.4714 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 3.8190 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 -0.0545 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3727 -0.6891 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 -1.4276 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 5.1389 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 -1.3756 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 -0.0527 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 2.0022 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 0.5729 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.1624 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 1.0390 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6883 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 -4.6081 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -2.9522 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 -1.9189 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8480 -3.8745 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.9593 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 4.7597 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 1.8115 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -1.4063 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 0.3937 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 6.4993 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 3.5593 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -1.9665 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 -1.8814 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6923 5.9075 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 -0.8286 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 0.7305 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 2.5592 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 2.3916 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 2.1379 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3474 1.1585 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4279 1.6196 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 2 0 0 0 0 3 22 2 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 32 1 0 0 0 0 5 38 1 0 0 0 0 6 39 2 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 19 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 47 1 0 0 0 0 11 28 2 3 0 0 0 12 39 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 34 1 0 0 0 0 28 50 1 0 0 0 0 29 32 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 52 1 0 0 0 0 31 35 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 33 36 1 0 0 0 0 34 36 2 0 0 0 0 34 54 1 0 0 0 0 35 56 1 0 0 0 0 36 55 1 0 0 0 0 37 39 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > 3597028 > 1.2 > 3 21 23 31 26 33 6 24 42 18 13 22 37 34 39 5 17 25 43 19 9 8 36 10 41 38 27 29 40 14 32 20 28 30 7 35 16 11 2 12 15 1 4 > 57 1 -0.57 10 -0.37 11 -0.51 12 -0.8 13 0.42 14 0.3 15 0.09 16 0.09 17 0.57 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.09 28 0.3 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.34 38 0.28 39 0.57 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.06 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 62 0.37 63 0.37 7 -0.73 8 -0.51 9 -0.37 > 12 > 16 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 15 16 18 20 21 23 rings 6 24 25 26 30 31 35 rings 6 27 29 32 33 34 36 rings 6 8 9 14 15 16 19 rings > 39 > 0 > 1 > 0 > 1 > 0 > 1 > 16 > 0036E2E400000003 > 133.3292 > 81.247 > 10190206 1 18260542338097740971 11315181 36 17822009847895039542 11445158 3 16486125279299451609 12082328 90 18410571782688167486 12522641 68 18127405658309556029 12857493 111 18268420403863091697 13560911 23 18333726936329044256 14068700 686 18413386557544894326 15183329 4 15141227871799185138 15320295 198 18201997695296098976 15361156 5 18340770442022847749 16114785 44 18337116658121891931 16989713 51 17774431797559077695 17686467 74 18115305713234591532 24771293 8 17967538983061403428 255183 313 18117000992761416597 3418910 222 18115876384985998988 395649 100 18335699455403625502 4073 2 18337958892086063062 4403749 210 18202281394885819430 44280117 145 18412826919242912470 44880568 143 18410302402523939516 5219985 13 17975135336672247749 54728670 133 18336557049837201563 5969126 39 18341606062428616471 6691757 9 16805044025751677722 6698420 124 17983306923858155129 > 737.5 28.44 6.49 1.79 87.3 5.8 0.18 7.48 -2.66 -24.48 0.7 -1.13 -1.27 0.99 > 1602.863 > 399 > 2 5 10 $$$$