51361127 -OEChem-04182400313D 52 55 0 0 0 0 0 0 0999 V2000 -3.6086 4.2218 0.7160 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 3.6308 -1.0988 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 4.0939 -1.1592 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -1.2019 2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 0.5380 1.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -0.3191 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.4045 0.7978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 1.6589 0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 0.9902 -0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -0.5975 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.1201 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -1.2310 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 0.4352 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 -0.2621 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.5010 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 0.2953 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 0.1663 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -0.6382 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -0.0944 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 0.2184 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 2.0301 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 -0.5858 -2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -1.4458 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 -0.1576 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 3.4479 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -2.3614 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 -1.8469 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 0.9618 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -3.6782 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 -3.1637 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 -4.0793 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -1.2996 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.3366 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.5914 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.0770 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.4189 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -2.1984 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.5352 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 1.4297 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -0.9923 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 2.2802 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 0.5396 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -0.8822 -3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0387 -0.1182 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -2.0682 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 -1.1465 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 0.1534 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 1.8695 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.2192 3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 -4.3909 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 -3.4763 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 -5.1045 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 19 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 51361127 > 1 > 2 33 37 13 18 25 38 29 32 5 28 15 22 1 31 34 7 14 19 35 16 21 8 6 30 4 24 20 17 27 26 11 9 10 3 23 36 12 > 41 1 -0.34 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.71 16 -0.24 17 0.08 18 -0.15 19 0.17 2 -0.34 20 -0.15 21 0.01 22 -0.15 23 0.05 24 -0.15 25 1.2 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.34 30 -0.15 31 -0.15 4 -0.57 40 0.15 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.84 7 -0.66 8 0.03 9 -0.57 > 7.2 > 9 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 8 9 21 cation 5 8 9 16 19 21 rings 6 14 17 18 20 22 24 rings 6 23 26 27 29 30 31 rings 6 6 7 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 030FB56700000002 > 98.4086 > 45.672 > 10076449 9 18261672658612322343 10319688 140 16755218861755507263 10554248 39 16660646259352218046 11049842 53 17764287467448560603 11056379 131 18411984663202712071 11101153 10 18190186874159559700 11315621 246 18341897441004215383 12788726 201 18334007311815382515 13673619 4 17916875745536338163 13690498 29 18341336681425690030 13782708 43 18131356311005054758 14068700 675 18115304621896030719 14294032 229 18336273340945220977 14347332 77 18337676420138395527 15064981 113 18051113818489964686 15064981 194 18339093622330121829 15131766 46 15070348962493701007 15183329 4 16660362606605288686 15198563 99 18410566315363455757 15461852 350 18411145766781707222 15463212 79 18261950739805240107 15876981 60 18260839214884984085 16992828 155 17459186274937625733 17349148 13 17749104538939586194 17844677 252 18412268359004568864 20101258 96 18336553832363423257 20505436 4 17896888655783733881 20511986 3 17677880267051419928 21033648 29 18343861096516355144 21033650 10 18335712619747166354 2132832 1 18042408091474448532 21623969 137 16271661060972519438 22393880 68 18272092665219770246 23081809 10 17748548135106894618 23559900 14 17918275338176047122 249057 25 17603575336398347248 25223398 141 18272375278404805174 255183 451 17909544309914931335 3610482 184 17822875103431992078 397830 11 17916861447937784682 44249763 50 18340474608854986992 46194498 28 18059293288059574792 484985 159 15195277656138948639 497634 4 17703524271198066067 5104073 3 16271942484736910450 5219985 13 17828476969358411797 5283173 99 18342176648722931616 531348 171 18337679598752382510 6608658 132 18040718052082199908 6697151 62 16987152714120187086 6700243 42 17841470091004048348 6898599 12 18335701598750646301 > 584.48 16.89 4.3 1.8 23.84 3.36 0.35 -3.88 -3.04 -12.78 -1.5 3.09 -0.08 1.64 > 1275.842 > 319.2 > 2 5 10 $$$$