57403859 -OEChem-04232407373D 56 58 0 0 0 0 0 0 0999 V2000 -2.8609 -1.7994 0.7652 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 0.6860 -2.8603 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -0.1499 -1.6891 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.3760 -2.1766 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 3.0345 0.4937 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 1.4532 -0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -2.2584 2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -2.6761 -0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -1.1265 0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -0.1106 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.2807 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 0.4047 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 0.6775 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -1.3996 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.0724 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -2.1163 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 1.5072 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -0.7486 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 0.4633 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 1.8796 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8651 -1.2197 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0220 1.0015 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 -0.4272 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -0.3473 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 0.3425 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 0.1053 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 1.4851 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -0.1172 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 1.2477 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 1.9378 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -0.7201 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.8725 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.2198 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.4340 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -2.1247 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -0.9851 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -0.5349 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 0.6572 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -2.8604 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -2.6355 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 2.4045 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.2391 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -1.6027 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -0.4559 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 2.9118 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.8739 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 -2.2652 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 -1.2124 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -0.9016 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 0.9793 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0121 1.4734 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6689 -0.4127 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 -0.9622 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -0.4092 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9346 2.0394 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 1.6007 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 30 1 0 0 0 0 6 19 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 49 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 M END > 57403859 > 1 > 3 70 57 66 90 44 12 35 91 41 97 38 89 84 56 19 94 43 54 50 98 42 18 39 85 25 24 68 95 96 74 40 60 73 2 55 21 79 13 61 81 14 80 82 76 65 72 17 15 51 78 53 47 86 36 87 23 52 32 22 5 93 33 88 49 34 83 59 46 30 26 77 27 11 8 69 62 48 63 4 20 64 71 92 6 28 45 16 1 37 75 29 9 10 31 58 67 7 > 26 1 1.45 10 -0.73 11 0.06 12 0.3 15 0.36 16 0.36 19 0.57 2 -0.34 24 -0.01 25 -0.14 26 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 0.19 4 -0.34 49 0.37 5 -0.19 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.85 > 8.6 > 7 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 24 25 26 27 29 30 rings 6 9 11 13 14 15 16 rings 7 12 17 18 20 21 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BE9D300000003 > 52.8417 > 35.54 > 10076449 9 15123505939709567215 10165383 225 18187367589492031153 10816530 145 17895201016972962793 10835480 77 18340200899696073312 11135926 11 18260822666808833146 12616971 3 16588031242397599518 12788726 201 17915743072244342385 13690498 29 16486676091764693245 14849402 71 14563400435411459574 14856354 85 14996294633854267515 15021287 119 16443346515936054086 15183329 4 17095238138450708194 15352257 5 11891334253623809400 15799311 1 12901545707439280080 16110190 28 17749678475319299612 17093844 174 18131067155993270522 18927931 339 12391518611057541235 20511986 3 17203601584936648254 21033650 10 14836125387161716979 21130935 74 18335138731092797618 21756936 100 18410855443697469961 21859007 373 18336265644332184476 21927370 108 17313956358882002051 23081809 10 18201154442938387428 23198884 109 18341891905223218263 23402539 116 17846782927279238450 23559900 14 17917709136853249056 2838139 119 18412824698739746464 32027 91 17415868824360631102 392239 28 15213317321851776925 4073 2 18113907108758757010 4169191 19 18197776807822587600 444769 64 18334293146046215490 5104073 3 17677335055940652720 5385378 56 18041280946501914994 59755656 520 18187366514932588067 7226269 152 18130792239262933032 9896288 288 15574712461711880705 9996256 80 11025795401750741424 > 564.57 20.89 2.29 1.72 37.49 0.05 0.6 -9.05 -2.58 -2.35 -0.33 -2.99 0.16 0.05 > 1173.525 > 320.6 > 2 5 10 $$$$