37825 -OEChem-05032420283D 36 39 0 1 0 0 0 0 0999 V2000 3.4218 -0.1071 2.9061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 0.0279 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -0.8076 0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -2.3886 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.0673 -1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7596 -1.1933 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 1.1610 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 0.5712 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.7595 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -3.0835 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.1169 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 -3.4475 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 2.5351 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 1.3658 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -0.0029 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.2817 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 3.3339 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 2.7549 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.0417 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.3264 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 0.2063 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -1.8850 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -1.4358 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -3.8831 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -2.9929 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -4.3575 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -3.6682 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 2.9824 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 0.9368 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 0.3569 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -0.1327 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 0.3827 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 4.4160 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 3.3968 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 0.4558 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 0.2430 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 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 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 37825 > 0.6 > 3 7 11 2 10 6 12 8 4 5 9 1 > 29 1 -0.18 11 -0.14 12 0.25 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.68 20 -0.15 21 -0.15 28 0.15 29 0.15 3 -0.52 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.7 5 0.63 6 0.44 7 -0.14 8 0.1 9 0.37 > 1.8 > 7 1 2 acceptor 1 2 donor 3 3 4 6 cation 5 3 5 6 7 8 rings 6 11 15 16 19 20 21 rings 6 3 4 6 9 10 12 rings 6 7 8 13 14 17 18 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000093C100000003 > 62.4211 > 35.713 > 10165383 225 17839778913239990248 10369192 42 16196498618334638152 1100329 8 16179879654086858212 11112241 14 17056924457643916066 11582403 64 17340931561628608924 11725454 13 17631436874508775108 12173636 292 18339360769020938084 12539773 59 17680110136751621203 12553582 1 18121225547461661114 12716301 132 18343025471356540434 12788726 201 18188783871262186579 12824470 246 17459745019864394267 13004483 165 18266165322166403955 13140716 1 18123771995533263587 13294875 104 17480574954383462340 13538477 17 18259987084867768820 13583140 156 17917129673067176514 13681431 1 17548118391648245047 14178342 30 18336814352142286970 14817 1 13456152492796620150 15230672 131 18048614633974348814 15295992 7 17703224010456278696 15375462 189 17751647790633166067 16110190 28 17828468186530230002 16752209 62 18409444808480253247 16945 1 18411426123922020181 18219364 16 16702302364817251176 18981168 100 16558177345698788568 19049666 15 17916883317547512358 20510252 161 18271257057414157985 20600515 1 17983882213331271139 21421861 104 16682041968805990971 21524375 3 17984979289343474629 21650355 55 18338516472786558131 21731228 192 18194954141469963704 22112679 90 18048904049278906799 23402539 116 18343864442163698239 23419403 2 11158293351446130148 23493267 7 18270689675471127536 23559900 14 18198080113726836278 23598294 1 18336280019012340716 27216 239 17415811778261594000 2748010 2 18051164460940208319 34934 24 17763479695636982701 350125 39 18050864225213805207 35225 105 18341320124315955082 392239 28 17829046864294712216 394222 165 16811854409143381045 427121 178 17983600523537864545 495365 180 17473260973287912077 5845 1 11923986969380708109 58807428 26 18120386362765631377 6049 1 17632302328062784712 7097593 13 18042115476000969954 7364860 26 17403465065856091781 77492 1 17676783044872944732 81228 2 18341884242595373839 84936 182 17480307764373422873 90316 7 18267875054225985899 > 418.21 5.75 3.54 1.85 5.58 0.98 -0.52 -1.1 -2.43 -4.84 -0.25 1.78 0.1 -0.29 > 922.418 > 227 > 2 5 10 $$$$