26253203 -OEChem-05112403293D 45 47 0 0 0 0 0 0 0999 V2000 3.8486 1.0209 1.4131 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 -0.2420 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -1.1416 1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 -0.3675 1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -0.9412 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -0.5190 -0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -0.7996 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -1.2545 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.5190 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -0.8055 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 -0.6535 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -1.0989 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -0.6652 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -0.5133 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 -0.3869 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -2.3270 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -0.3732 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 1.9171 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -2.4965 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -1.5732 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 2.3685 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 2.1667 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0034 -0.0905 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 3.0696 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 2.8675 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 3.3191 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5910 0.0388 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.9233 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -0.9125 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -0.6468 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -0.6718 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -0.4021 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -3.0422 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 -3.3258 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 -1.6608 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 2.1902 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 1.8245 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -0.9675 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 0.8079 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 3.4217 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 3.0602 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 3.8640 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1624 0.9014 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -0.8451 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6773 0.1565 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 15 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 26253203 > 1 > 1 7 32 28 19 12 14 9 20 8 31 5 26 21 25 10 16 30 22 2 33 4 17 24 29 23 13 11 15 27 34 6 18 3 > 39 1 -0.2 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 0.63 18 0.1 19 -0.15 2 -0.43 20 0.16 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.62 7 0.12 8 0.09 9 0.09 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 18 21 22 24 25 26 rings 6 6 8 15 16 19 20 rings 6 7 9 10 11 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0190979300000001 > 81.7275 > 35.522 > 10366900 7 17385445423122995931 10688039 33 18261678069595823868 10763959 59 18408884014932698093 11045977 3 17968099759197019379 11578080 2 14347227705180316868 12156800 1 17623893073912887580 12166972 35 17775000189847582713 12236239 1 17275106119755973851 12422481 6 18057622979124864953 12617007 42 18334300881445923628 12633257 1 17460014387491750265 13533116 47 17847058899954515281 13782708 43 17677343830543157963 14170010 4 18413385453795717145 146900 427 8214147356555760533 15081414 286 18410012182466741384 15419008 47 17967530160882475589 15420108 30 17696731626792610520 15849732 13 17989486316259782599 17357779 13 18339919321434048948 17492 54 17969810603922481476 1813 80 18128836165507338998 18365409 1 17836374752516907525 21285901 2 18270125600399987294 21641784 216 18117867442362678700 21792961 116 17968374534046100430 221357 26 18408601431342605125 22182313 1 18337371765624556468 23522609 53 16199606804334982843 23559900 14 18411980291242704643 249057 3 18413385458471012623 340366 18 18343582975228705383 46194498 28 18261110798404208028 465052 167 14261346955476859762 508706 21 18040710326101107589 6823239 73 16805608122066097989 70251023 43 18197781003667914970 77296 10 18198898292418134551 9971528 1 18343582953927428792 > 531.93 14.45 3.15 1.62 26.16 2.77 -0.11 -5.84 4.38 -4.83 1.06 0.67 0.05 1.06 > 1133.989 > 295.6 > 2 5 10 $$$$