3086516 -OEChem-04262408233D 36 39 0 0 0 0 0 0 0999 V2000 3.7367 -1.9847 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -0.8128 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 0.3198 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -1.8753 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -1.4006 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 0.9617 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.3252 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.9528 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 2.4604 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 2.9985 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 2.2272 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 0.7386 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 0.1926 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.2686 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -1.0665 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 0.8526 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 -0.2226 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -0.2181 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -3.3855 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.5401 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 1.3155 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 2.8690 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 2.8381 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 2.9207 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 4.0631 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 2.3544 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 2.6350 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.1952 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 0.5843 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 1.9192 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -3.6897 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -3.7048 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -3.8939 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 1.0826 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 2.3892 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 1.0879 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 3086516 > 0.6 > 1 3 2 4 > 20 1 -0.43 12 0.14 13 -0.12 14 0.59 15 0.31 16 -0.3 17 0.23 18 0.52 19 0.28 2 -0.02 20 0.3 21 0.18 3 0.33 30 0.15 4 -0.58 5 -0.57 6 -0.57 7 -0.41 8 -0.17 9 0.14 > 2.8 > 6 3 6 7 18 cation 4 3 4 5 15 cation 5 2 6 7 18 20 rings 5 3 5 15 16 17 rings 6 3 4 8 13 14 15 rings 6 8 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002F18B400000001 > 29.1275 > 30.599 > 10411042 1 18050286964878305158 10595046 47 18342454889868674333 10693767 8 18130795517119948542 10967382 1 18410574020139034404 11405975 8 18410859837364708907 11471102 20 18410572877086864078 11578080 2 13697027074992264828 12107183 9 17909837535462532993 12236239 1 17846498145077580557 12293681 160 17700429241146968392 12403259 226 18190174590331118148 12403259 415 17968091980905699477 12644460 14 18334858320613231434 12730499 353 18337120062965210626 12788726 201 17346328063713967321 13009979 54 17701830877726730594 13140716 1 18194111052976254752 13167372 99 18200317598721115313 13167823 11 18342173384595551767 13675066 3 18040441001364603321 13785724 45 17766849329203908423 138480 1 18266459815631989710 13878862 14 18265028298779880069 13955234 65 18411700993587339018 14341114 176 18409736132180840537 14528608 73 18341612663408104997 14790565 3 17976264861088590780 15196674 1 18411136939996088099 15250474 111 18200860881629197143 15442244 35 18268433438486818160 15475509 35 16660916682538676986 15536298 74 18413389834430211486 17492 89 18411420622460096443 17844677 252 18339651049139248929 18186145 218 17748823003996863439 19784866 9 18340766039528680984 20157964 124 18411133641540274253 20612939 158 18411420583751922197 20645477 70 18412826858754901110 20832881 197 18043815285980035059 21033648 29 17313096420392463677 21065198 57 18409168801313395435 21120745 212 16237837570245394603 21267235 1 18340212869047234094 21421861 104 18114167602376725322 21452121 103 18409442596550847528 21478907 32 17761493586890634298 221490 88 18335991929738911411 22182313 1 17823120277007753941 22289505 5 18411417285016864892 23402655 69 18272368694024598517 23559900 14 18411980234848953850 245318 6 16955642122794932469 29717793 49 17916864621781388583 3071541 37 18336270123834971828 335352 9 18410856581953364020 33824 294 18409729595150756856 3421961 26 18339077082505328442 34934 24 18271520996165772172 350125 39 18410013191514757804 3545911 37 18409731785468280009 4073 2 18114187483886242635 4214541 1 18410575076848552353 42630746 31 18413106182247927708 474 4 18336547230286883288 5104073 3 18335424565123203675 543358 83 18412831274049508736 59755656 215 18410015438072667788 633830 44 18334006195012861763 6443956 14 18265337209674919518 67856867 119 18341887510970566618 7364860 26 18411982464537983710 77188 2 18122626055567662286 77779 3 18410575093896663179 8272917 22 18411984663186660590 9709674 26 18335425694288593419 9841814 1 18115018602933871122 9981440 41 17978224186397750144 > 395.53 11.49 3.08 0.6 16.53 0.55 0 -2.75 0.29 -4.93 -0.1 -0.09 -0.07 0.03 > 873.511 > 212.1 > 2 5 10 $$$$