24891926 -OEChem-05122413113D 44 46 0 0 0 0 0 0 0999 V2000 -0.0579 -0.6772 -0.4110 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -0.0028 -0.5949 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 -2.2301 -0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 -1.1398 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 2.4839 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -1.3877 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 1.3574 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9288 -1.0239 0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.3678 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0244 1.1275 0.5694 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 1.8199 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 1.7010 -0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -1.0741 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 -0.4517 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 0.6576 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -0.5439 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 0.7354 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 1.2936 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0857 -2.2650 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 1.2566 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4414 0.8592 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 0.6543 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 1.5928 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 1.3553 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 -0.6115 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4514 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -2.7970 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -3.5087 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -1.0560 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 1.2217 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 2.2261 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -2.2788 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 -3.1862 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -0.6284 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7771 1.2381 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9607 1.3797 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 2.0596 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 2.2719 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 1.1147 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3933 -3.1427 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5511 -3.0065 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -3.1626 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -3.2904 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 -4.5908 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 34 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 26 2 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 24891926 > 1.2 > 1 55 62 66 37 59 47 56 83 76 72 90 43 48 14 73 6 34 39 51 80 9 84 53 81 58 74 13 20 17 31 44 33 89 94 61 70 87 22 85 46 63 24 21 11 30 26 82 29 10 28 38 7 64 2 75 91 4 93 19 16 45 52 71 95 65 32 69 92 78 12 40 5 67 49 42 27 57 18 68 60 77 15 86 3 79 88 23 25 54 8 50 36 35 41 > 32 1 -0.08 10 -0.73 11 -0.34 12 -0.34 13 0.08 14 0.08 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 0.56 2 -0.29 20 0.54 21 0.36 22 0.44 23 0.29 24 0.57 25 0.66 26 0.43 27 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 34 0.37 39 0.37 4 -0.36 5 -0.57 6 -0.43 7 -0.57 8 -0.57 9 -0.49 > 11.6 > 11 1 10 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 22 26 rings 5 3 4 13 14 19 rings 6 13 14 15 16 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BD21600000001 > 51.4578 > 55.98 > 10580692 12 18340769333652669219 11315181 36 11530483316696089157 11456790 92 17131832045548823786 12498461 61 18260541209122827026 125118 31 10952043473021193586 13885169 127 18410012122331301009 14178184 131 18201434831030786831 14251757 52 10231756673828974910 14251764 18 17846495937132386380 14344974 204 18268149954099409839 14344974 52 9727626195439048473 15352257 5 18335139786847558971 15419008 91 18190158192268139460 15461852 350 15863787293000530543 15510794 2 18409163303206617404 16994733 274 11815906643234629335 17093844 174 12175618491417944333 1754911 235 11602823492920681570 18608769 82 18409446985817584655 19611394 137 18342178895059704833 19841028 212 18264205808564473586 21150785 3 13117998911919557265 21267235 1 18409731742197126612 21424621 283 11455900160959291437 21781051 124 18338247028461948694 3178227 256 17846780719339143520 328311 84 18410855438911983204 4169191 19 11386361518085186229 437795 83 11747206958030020783 444769 64 18059851762361544799 4625314 4 18261110799100786877 504579 68 14634873058528335626 5758199 1 12319741358357300517 59521270 166 17895469243040572029 6441014 3 17614007717762604555 9831232 110 18336830801919856454 9953998 17 18412266139023259793 999808 66 18411980282705147223 > 528.79 31.35 2.76 0.93 5.07 1.98 -0.09 15.8 5.18 2.33 -0.02 0.29 -0.12 2.52 > 1092.798 > 305.3 > 2 5 10 $$$$