66755861 -OEChem-05132423213D 39 41 0 1 0 0 0 0 0999 V2000 5.6966 -2.8069 0.7254 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 -0.7222 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 0.6560 2.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 1.4808 0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 0.4905 -1.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -0.5748 -2.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 1.8775 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9069 0.6999 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 0.7771 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 0.4235 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 3.0622 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -0.2725 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -0.2814 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 0.5962 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 0.7342 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -0.6434 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 0.3514 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 -0.3382 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -1.3665 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -0.4887 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -1.4702 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -0.1769 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 -2.0074 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 2.2418 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.4000 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 3.8996 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 3.4126 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 2.7949 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -0.2250 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 1.3550 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 1.2821 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -1.1833 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -2.1214 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -0.5561 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -0.4235 -3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 1.1335 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6422 -2.1647 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -2.0613 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -2.7917 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 9 2 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 66755861 > 0.6 > 1 40 27 44 49 29 59 39 42 51 32 53 19 43 33 50 9 47 14 4 41 30 61 23 8 45 36 3 10 48 2 25 26 13 24 28 15 38 12 18 60 31 35 20 52 57 56 16 58 55 54 11 17 5 22 21 6 34 37 7 46 > 30 1 -0.18 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.18 22 0.47 23 0.28 25 0.4 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.87 5 -0.62 6 -0.62 7 0.51 8 -0.14 9 0.41 > 4 > 8 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 9 cation 3 5 6 22 cation 6 10 12 15 16 17 18 rings 6 5 6 9 10 12 22 rings 6 8 13 14 19 20 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 03FA9D1500000001 > 86.6876 > 40.768 > 10042902 136 17459197437736812419 10319926 262 15554443007645130878 10498660 4 14634864236839595988 10692045 39 14692017886718755038 10928967 22 18339346467191935558 11069576 57 12613847562896761553 11552529 35 17983573288712910263 11578080 2 17699530806713127104 12107183 9 18197506116785714001 12236239 1 18130791182806466321 12403259 118 17632303358892164657 12422481 6 17130141988940457902 12553582 1 18271232851563734924 12596602 18 18271810167607820219 12633257 1 18343301465950148398 12670546 177 14056722344084468622 12839892 36 17203612614191086143 13103583 49 18341060631166422905 13140716 1 16414068802163731369 13533116 47 18337111284447495283 13544653 18 17603309249651245165 13583140 156 18339634638006232245 13914758 101 18342732984943720813 14251764 30 18260268499841973090 14251764 38 10807675379695973874 14739800 52 16270782624238465064 15188451 53 17059755793919877519 15295992 7 14333404579669080190 15475509 35 18335704995732160763 15537594 2 18343015597786273206 15842332 3 17415259892133455556 17349148 13 17418368121453250821 17959699 21 9222963551437783119 1813 80 18342181025468835684 20871999 31 15140962829034214573 212916 134 15913326883699400815 21307412 95 16660649548901483147 21713013 43 17241038796015418766 2215653 11 17168135754966507023 22950370 63 18410296865883501994 235170 7 16515683295817759822 23557571 272 16153697730918932460 23559900 14 15358268211562480637 23598288 3 18124872357580953260 2838139 119 10807929345607262962 2871803 45 16370443337226460794 2916195 48 12895354387137666795 34797466 226 16153717547792372142 351380 180 13254797936385972250 4072396 5 17418098728446071957 46194498 28 16805609213256531166 465052 167 18413113878560576190 5104073 3 17130704058114132579 54039377 194 18338519622021791142 56633871 153 17702942518384783934 58807428 26 16845857892705579535 7097593 13 17774709957232231556 7970288 3 18337388224061002594 9862522 239 16916784025017650189 > 448.52 12.09 2.23 2 0.47 0.21 -0.93 9.52 3.55 -2.89 0.96 1.62 -0.28 0.11 > 969.027 > 247.7 > 2 5 10 $$$$