24406489 -OEChem-05112406483D 55 57 0 0 0 0 0 0 0999 V2000 -4.9582 0.3291 -1.5876 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7283 1.5443 -0.3935 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5487 0.5326 1.5165 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8005 -0.6272 -0.3056 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 0.9524 -2.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1954 -0.2732 -2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.3558 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 1.4366 -0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.6206 0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.1881 -0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 2.0220 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3414 0.9873 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 3.2221 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 2.1732 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 2.8411 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -0.8895 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 -0.7819 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -1.9600 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -1.7446 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -2.8153 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -2.9229 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -3.8611 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -0.6163 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 -0.8621 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 0.2547 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 1.3091 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -0.7328 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 0.3886 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.3761 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -0.6659 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1566 0.4604 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 2.3578 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 1.2828 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 0.2078 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2117 0.5849 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 3.6319 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 4.0132 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2989 2.9085 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5337 1.8406 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 3.7339 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 2.1567 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 0.0674 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 -2.0623 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -3.7498 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -2.3496 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 -4.3732 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -3.4157 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -4.6265 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -1.8356 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -0.8900 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.9253 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 2.0853 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -1.5704 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 2.2050 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -1.4397 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 7 23 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 45 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 51 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 24406489 > 1 > 1 52 27 103 51 30 104 107 48 29 61 20 21 32 44 23 98 94 62 68 38 55 106 54 36 83 19 67 59 45 73 99 41 17 65 89 26 63 9 47 40 14 75 105 43 49 70 16 22 91 50 93 35 7 39 60 53 101 34 86 88 102 74 79 71 76 3 64 56 6 77 96 100 90 13 81 28 57 10 97 108 72 92 37 80 66 69 5 31 2 42 8 46 11 58 4 12 15 24 25 82 85 95 87 33 84 78 18 > 37 1 1.45 10 -0.87 11 0.36 12 0.36 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.14 21 -0.15 22 0.14 23 0.57 24 0.43 25 0.1 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 1.16 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.65 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.55 > 9.2 > 9 1 10 cation 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 8 11 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017469D900000001 > 67.9373 > 45.689 > 10 15 17313101934639685471 100830 39 18260264152986513829 10291535 26 18272657840129261755 10411042 1 17463980425483231835 10670039 82 18343014489489531761 10816530 145 18186524315360310045 10917259 128 17702658827299329312 11007060 377 17530960332529830555 11135926 11 18335416842186721694 11181472 205 18271535222031438452 11315181 36 18335700580716458535 12082328 90 17917708002517691567 12104220 1 18409728452663712749 12717326 25 16805606928234034786 12988421 55 18260546680810648911 13885169 127 18411982473154428466 14017579 3 18336556026575351376 14556957 393 12967131639985946339 15021287 119 16443065023431353814 15183329 4 18333724715640625852 15400415 2 18115023121598486962 15461852 350 17489584597516708942 15604295 49 17987510572187625720 1577012 14 18342173328539014984 17093844 174 18187078503158161970 19304152 47 16081080446834017599 195137 175 18113341942691816660 21033648 29 17774709944442139226 21095123 145 14634879651936235434 21236236 1 18260827137600574679 21756936 100 18343586223014706299 21774942 28 18060425673245714672 21927370 108 17532383144259608035 23522609 53 17677638474111027204 23523788 1 15431189884823276721 328310 18 17561090181225835945 397830 11 12252195125079098534 4073 2 17168707565696163626 4169191 19 18335415747001690286 44555599 121 18261680354471420172 445580 204 18273215274880730489 44802255 64 16773794788699260837 4516262 110 18268426829497481293 5104073 3 18113896113225429442 57527295 17 17774712087895148083 58260988 114 15358554084892190683 5937810 71 18188786053923569108 6201320 215 17631732647700952160 636775 72 18201999936762307176 6691757 9 18187364346211817995 7226269 152 18412543189360885129 999808 66 14562532885728240330 > 587.44 25.65 3.41 1.57 56.39 1.14 0.26 -14.38 -2.68 -7.33 -2.19 -2.87 -0.55 -2.06 > 1232.052 > 334.6 > 2 5 10 $$$$