56838295 -OEChem-04192408343D 59 63 0 0 0 0 0 0 0999 V2000 7.3169 -0.0618 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 1.1173 -0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -0.7963 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -2.3569 0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -0.5453 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.9591 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 2.4572 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 3.1236 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 3.4920 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 4.1569 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 4.6491 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.2027 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -1.1803 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -2.1098 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -1.0179 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 -0.2595 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -0.7027 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -1.3801 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 0.7850 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.5951 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -1.2832 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -2.9311 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -1.0348 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -1.3937 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 0.6554 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -0.4375 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -1.1256 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -2.4208 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9256 -0.5607 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 1.4214 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.6244 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 2.9157 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 3.6238 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 2.7504 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 3.8781 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 3.0142 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 3.7327 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 5.0085 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 5.2182 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 5.3366 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 1.6177 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 0.7759 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -0.9662 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -2.4117 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 1.3007 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 1.3956 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -0.3910 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -1.6106 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -3.9616 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8993 -1.9139 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4693 -1.9183 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 1.6485 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 0.1475 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -0.1207 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -1.3275 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 -3.0429 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -0.6486 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4328 -1.1532 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9618 0.4886 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 42 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 28 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 56838295 > 0.8 > 1 9 29 34 18 17 13 25 2 19 24 20 7 14 22 21 15 33 32 28 30 12 8 23 3 16 10 26 4 11 27 6 5 31 > 32 1 -0.56 12 -0.07 13 0.17 14 0.14 15 0.05 16 -0.18 17 0.1 18 0.37 19 0.37 2 -0.85 20 -0.15 21 -0.15 22 -0.11 23 -0.14 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 0.33 4 -0.57 41 0.4 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 54 0.15 55 0.15 56 0.15 6 0.37 > 6.4 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 5 cation 3 3 4 14 cation 5 3 4 12 13 14 rings 6 1 5 18 19 24 25 rings 6 15 17 20 21 26 27 rings 6 3 14 16 22 23 28 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0363489700000001 > 82.6051 > 50.864 > 10050765 1 18195246603590728342 10411042 1 18337956821953946299 10930396 42 18196064820577127850 10940486 97 17842837995360099631 11101153 10 18336273444145982820 11578080 2 13684649770388827331 11646440 116 18335712667092195659 12107698 1 18408602574463256140 12166972 35 17458345286165095102 12236239 1 17240479225705906658 12516196 113 18410574032802805983 12741549 16 17489867137487132027 12788726 201 18261387811062872595 13383665 225 18266766635237212180 13782708 43 17918276437561672310 140371 6 18336559264848427015 14068700 675 18187082888277372228 14068700 686 18342746174298183382 14118638 360 18335984182630642114 14347332 77 18336821992725887818 14713325 29 18270685251427823040 14955137 171 18268431424516349939 15131766 46 15695718264470999280 15198563 99 18337106774621864261 15276724 80 18341050722481704680 15419008 47 18201716276153261832 15775530 1 17697889064021951951 16087824 20 18337390419527645413 16090146 7 17095821957608406658 17980427 23 17560256803188823057 18336668 15 18186524319755309517 18681886 176 18268983353953552659 20238998 120 18341049705113207953 20600515 1 18339657736187265599 20642791 13 18270971141847341237 21033648 29 17704061920354189283 21236236 1 18271527502851503552 21285901 2 18059581248020164575 21304253 13 18341896324955919801 21304303 172 18343025480637759865 21927370 108 18262537960339114179 221357 26 18343863321250937440 2297311 6 18410578392078508478 23402539 116 18410853295465333471 23557571 272 18412827962619232654 23559900 14 18337104682750822011 23845131 108 17689725164695771801 249057 25 17895203178058158302 249057 3 18341326799919537751 283562 15 18337108956564814051 335352 9 18335415790953696223 3418910 222 18189346822144529468 4058900 60 17406838375873176177 437815 12 18201154442579704379 46194498 28 18202569484612955364 469060 322 18260838063617639129 5104073 3 18269265782655161330 5969126 39 18342733009742717109 7226269 152 18334292050877144483 7399639 24 18201716267447204222 7808743 9 18193556654065849464 > 571.01 15.15 4.5 1.11 17.36 6.83 0.04 -9.34 -0.32 -5.83 0 0.27 0.49 0.81 > 1238.885 > 311.5 > 2 5 10 $$$$