60184603 -OEChem-04272401113D 89 94 0 1 0 0 0 0 0999 V2000 1.5794 -1.3961 -0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.0205 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -0.2859 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -0.8240 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -0.6697 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -3.4068 -0.4615 N 0 0 2 0 0 0 0 0 0 0 0 0 2.9727 1.7540 1.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -2.6740 0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4450 -2.3614 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5872 -1.3910 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.6108 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -1.3676 -0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7826 -3.6626 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 1.3410 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 0.5779 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 1.8761 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -0.6466 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 1.6805 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 2.5972 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 0.4928 -2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 2.4988 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 -0.5359 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -1.6880 -1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -3.5280 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -4.3619 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 1.5533 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 2.7126 -2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 3.3246 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 0.3602 -3.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 3.0922 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -2.8079 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 2.5650 -3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 3.9223 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 1.3886 -4.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 3.8065 3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -3.5316 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 -1.4175 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 -2.8650 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -0.7508 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 -1.4747 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 0.3083 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 0.3016 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 1.4557 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1247 1.4423 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 2.5963 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 2.5896 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -3.1513 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -1.9066 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -0.7557 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -1.6323 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -4.5109 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -3.7966 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -2.3045 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -3.3045 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -3.7970 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -4.6568 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -0.2435 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -1.2708 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -1.0947 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 0.4244 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -0.8282 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 -2.1113 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -2.4314 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -3.0997 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -4.5817 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -5.4005 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -4.1713 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -4.2569 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 0.7563 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 1.3106 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 2.4844 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 3.6359 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 3.4231 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -0.5494 -3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 3.0048 4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 3.3659 -4.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 4.4824 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 1.2706 -5.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 4.2780 4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8015 0.2247 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -4.6151 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -0.8429 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -3.4340 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 0.3303 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -0.5851 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3620 1.4665 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 1.4357 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6160 3.4896 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 3.4774 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 80 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 31 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 1 0 0 0 0 30 75 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 35 2 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 46 2 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 60184603 > 1.2 > 1 81 27 69 38 26 63 37 45 39 16 80 17 76 8 47 32 60 21 65 64 15 20 41 9 62 78 54 74 19 57 73 31 72 58 48 29 28 44 46 35 70 12 71 5 18 56 10 55 53 42 40 51 66 49 33 7 36 22 6 2 3 30 50 61 67 75 11 77 59 79 4 68 25 52 24 34 13 14 23 43 > 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396581B00000001 > 154.9411 > 60.988 > 10258939 38 17096924651316052852 11513181 2 17625555488159688703 12128747 34 18411688894844002109 12422481 6 17967526866357462519 12728209 29 18341062912680455587 12758862 65 17132115731964667416 13512321 179 18267033769212457225 150020 26 18334016107908020907 15320295 40 17131829841803546859 15351339 4 18123463874959828809 20764821 26 18126309492261031929 21033648 29 18337101354140416683 4394409 98 18412269415492820419 46939830 39 18113345197428136324 550186 83 16878211001046986293 6086070 43 18131064983061682195 > 908.24 15.33 5.9 3.47 20.39 2.14 -2.27 -1 0.65 1.86 2.48 -2.1 -3.87 1.73 > 1976.17 > 494.8 > 2 5 10 $$$$