69872139 -OEChem-03292403063D 62 65 0 0 0 0 0 0 0999 V2000 2.7569 -3.4113 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 0.3183 -1.0419 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4200 -1.7723 1.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.8379 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.2268 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.6422 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 2.4293 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 2.6622 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 3.4486 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 3.8676 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -0.9212 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 1.0786 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -0.1779 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -1.2014 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -1.7623 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -2.3227 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -2.8835 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -3.1639 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -4.3635 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -4.0982 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 -3.0637 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -0.5677 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -0.5694 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 0.6368 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 0.6524 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 1.8333 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 0.6689 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 3.0313 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 1.8811 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 3.0637 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 0.6917 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 2.1211 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 0.7895 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5180 2.1374 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 2.9864 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 2.1841 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 2.9963 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 4.3318 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 3.0165 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 4.5430 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 4.4299 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 1.8815 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 1.4515 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.3842 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 0.6360 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -0.9959 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 -0.5227 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 -0.5902 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -1.5715 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -2.5309 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -3.5307 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 -5.1657 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -4.7581 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -3.7680 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -5.0252 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -1.6569 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -1.4769 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 0.7264 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -0.2504 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 3.9715 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 1.9022 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 4.0141 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 56 1 0 0 0 0 4 25 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 M CHG 1 2 1 M END > 69872139 > 1 > 1 40 73 47 17 30 92 110 83 105 24 42 33 53 4 99 58 67 7 90 10 28 57 23 108 16 79 81 61 76 27 59 9 84 114 60 72 36 118 91 43 34 71 102 38 3 2 93 21 95 94 70 77 117 113 15 6 8 31 69 78 63 13 96 29 18 87 82 54 11 101 37 46 19 39 64 66 25 115 44 80 26 22 45 32 111 50 74 109 98 116 106 55 52 88 20 35 62 107 41 103 97 68 112 51 49 89 100 56 48 12 85 5 65 104 86 75 14 > 35 1 -0.57 11 0.36 12 0.5 13 0.5 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 -0.87 20 0.06 21 0.57 22 0.12 23 -0.15 25 0.16 26 0.31 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 -0.15 4 -0.62 48 0.15 49 0.15 5 0.5 50 0.15 51 0.15 56 0.37 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 > 8.2 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 11 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings 6 4 22 23 24 25 26 rings 6 5 6 7 8 9 10 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042A2A0B00000001 > 104.8736 > 40.628 > 10577160 183 18040713706788664184 10937287 8 18409449180635459330 1100329 8 18194969535260896170 11059048 146 18411985741028604248 11135609 187 18335124407202779005 11273773 38 17835809599023028664 11434127 23 18198628920337751292 12156800 1 17118103689235077123 12633257 1 17828473674975875987 12708847 88 18121504553850678249 12788726 201 18194113246971501939 13941206 138 18409732854535114299 14251757 5 18049446134455277260 14251764 75 18339370668984021217 14279260 333 18343026597608650214 14289585 56 17823988831681736124 14790565 3 18409453570324378192 14840074 17 17748830734437363437 14849402 71 18049448032826080115 14931854 50 18341886420260227709 14955137 171 17324939530302356667 151778 21 18264768757641499509 161222 10 18190202211487676780 20739085 24 17762325930056651098 21315764 21 17684900558843251389 21796203 349 17401803746789138562 23536364 44 18058469706542185956 3534868 343 17840834453879158343 469060 322 16299228076253378463 474 4 17979910511228674003 474144 1 18053943948503523561 5048184 11 18340207397179810449 5081480 168 16769042548587673583 5283173 99 18195250155871203264 5312544 6 18339354146560844217 550186 7 17980216488967136590 6086070 43 17175993758428058199 6371009 1 18193249980051471146 7288768 16 17967537895279571531 > 596.57 11.03 6.13 1.54 7.88 3 0.36 -11.92 3.69 -1.25 -2.22 -0.86 -0.42 -2.26 > 1279.239 > 327.2 > 2 5 10 $$$$