60079583 -OEChem-04192404053D 65 69 0 1 0 0 0 0 0999 V2000 -3.4834 -0.4720 -1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 2.2048 1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 0.1047 -2.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -2.0082 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.4316 -2.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -3.5329 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 -1.2826 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 -4.1240 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 3.2497 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 -0.3833 1.8086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 0.9704 -0.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3941 -0.4685 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6417 1.8433 0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3330 1.0191 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.1236 -1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0944 1.3758 0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1326 -0.0598 1.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0175 -1.2807 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 -0.9361 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.4788 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.2848 -1.0304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6374 -0.7155 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -2.2592 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -1.9623 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -0.6451 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 3.4914 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 4.1239 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -0.4224 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.8875 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -1.3498 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -2.5823 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 0.8548 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 1.0370 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 1.8996 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 2.2641 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 3.1267 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 3.3089 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 1.4104 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 1.7496 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 2.0549 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.7135 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 0.4110 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 1.4282 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.0418 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 1.3126 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -1.3785 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 2.1168 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 2.7904 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 3.5215 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 4.4787 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 4.2830 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 3.8118 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 5.1190 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.8193 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -3.6160 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 0.1591 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3354 -0.7250 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -1.1311 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -3.2973 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -4.6082 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 0.2330 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 1.7746 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 2.4062 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 3.9404 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 4.2644 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 16 1 0 0 0 0 2 47 1 0 0 0 0 3 21 1 0 0 0 0 3 54 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 55 1 0 0 0 0 7 25 2 0 0 0 0 8 29 1 0 0 0 0 8 60 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > 60079583 > 0.8 > 1 10 6 12 3 5 9 13 2 14 4 7 11 8 > 47 1 -0.68 10 -0.8 12 0.4 13 0.27 15 0.14 16 0.28 17 0.12 18 -0.12 19 0.45 2 -0.68 20 0.49 21 0.42 22 -0.14 23 0.05 24 0.03 25 0.57 26 0.27 27 0.27 29 0.08 3 -0.68 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.4 47 0.4 5 -0.57 54 0.4 55 0.45 56 0.37 57 0.37 58 0.15 59 0.15 6 -0.53 60 0.45 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.53 9 -0.81 > 4 > 19 1 1 acceptor 1 1 donor 1 10 donor 1 17 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 16 17 19 rings 6 11 12 14 15 18 20 rings 6 15 18 21 22 23 24 rings 6 22 24 28 29 30 31 rings 6 32 33 34 35 36 37 rings > 37 > 5 > 2 > 0 > 0 > 0 > 1 > 70 > 0394BDDF00000001 > 128.5518 > 96.539 > 10006869 2 18413105031186311821 10674148 151 18272662277421634004 11135609 201 18268140028439732904 12596602 18 18040150717009315241 12892183 10 18261115136558449431 12925494 130 18195520403023421305 12977781 61 15359630381509854098 13140716 1 18120941869429783343 13583140 156 18044929069820584373 14394314 77 18410862088291763833 1454969 45 18201998876500860047 14739800 52 18411982459968852960 14790565 3 18409449206985752244 14840074 17 18341895242228288365 14849402 71 18333731309101078208 14950920 106 17968649420057345218 15183329 4 9223235151967955153 15336146 87 18188213091556744780 15392192 29 8285654172741614416 15444296 121 17691688883830230186 15575132 122 18413105078357404573 16989378 47 11892453419290555408 16992610 120 17970368099652897092 18393751 57 18343028804847813179 19377110 9 18407761447334933913 20511986 3 18260539031463312623 20739085 24 17967814908470745366 20764821 26 17986362565044542456 21756936 100 18270959176353141788 23559900 14 17766009302504527463 3004659 81 9871752382219319320 3117164 225 17903353714992519899 38570 142 18339653334262362510 392239 28 18337946900273200026 437795 139 14563952467520669019 469060 322 18041554874962344477 5104073 3 18261391083601105201 5252454 2 18201994456383511040 550186 72 18411980291253689005 57527293 21 18129951079431397227 5776283 40 18270423650024739374 6703917 75 18042986422860764812 7808743 9 18201999979874684772 > 704.53 13.74 4.7 1.66 1.03 1.29 -0.29 7.96 4.46 1.85 1.12 -0.38 -0.33 -1.17 > 1567.832 > 370.1 > 2 5 10 $$$$