57398410 -OEChem-03182423293D 52 55 0 0 0 0 0 0 0999 V2000 -6.3614 0.2487 0.6597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 0.3373 0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 2.2422 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 0.8663 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -2.0037 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -2.6396 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -3.0666 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -3.7758 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 -4.2021 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -4.8258 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.9072 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 0.7400 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 1.2667 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.9311 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 1.1642 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 0.1817 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 2.6196 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 0.8803 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 1.0976 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 1.1324 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 2.0777 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 0.9990 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 1.0338 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 0.9671 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 0.8400 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 0.7952 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -1.5720 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -1.8921 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -3.0279 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -3.4783 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -2.6088 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -4.2458 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -3.3675 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -3.8182 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -4.9705 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -1.2231 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -0.6164 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -5.5886 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -5.3353 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -0.7497 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4207 3.5506 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 1.1192 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 1.2199 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 2.6096 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 0.9494 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 1.0203 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 0.7599 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -0.0250 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 1.7609 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 0.7176 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 1.6964 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 -0.0894 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 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 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 57398410 > 0.8 > 1 6 5 3 7 2 8 4 > 27 1 -0.18 11 0.26 12 -0.15 13 0.13 14 0.23 15 0.05 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.37 26 0.37 3 -0.57 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 > 5.2 > 6 1 4 cation 3 2 3 13 cation 5 2 3 12 13 14 rings 6 12 14 16 17 18 21 rings 6 15 19 20 22 23 24 rings 6 5 6 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BD48A00000001 > 67.9559 > 30.556 > 10190108 129 18268153231554718391 10906281 52 17895774919646824897 11135926 11 18410848868566770335 11488393 25 18121511158797768587 11524674 6 18272088300978856334 11963148 33 18187363285935593659 12156800 1 16412622832293327958 12236239 1 17095242514395193952 12422481 6 17971173860168597842 12553582 1 17327750998618814410 12788726 201 17975984485216754278 12839892 36 18335692832896013595 13004483 165 17693368254455305726 13140716 1 18193000537811396305 133893 2 17903941966629826801 13540713 4 17826520964427444877 138480 1 17618502082217608070 14028597 1 17703236092067401291 14659021 117 17906158909111572674 14863182 85 18335152968571149783 14866123 147 18340482395256453627 15042514 8 18191311683249768731 15131766 46 14925372930566134326 15664445 248 17266669352203457199 15849732 13 17821731650015175916 15927050 60 18342455932718513983 16752209 62 18265044919638300114 167882 2 18192712241513833807 17913733 40 18269852947254285625 17980427 23 17385732374442004853 18681886 176 18260548956674349964 19591789 44 18411700989218751947 20028762 73 18270684307068235807 20197701 30 18409165480802372790 20554085 129 18199445719452666288 20567600 347 18334300829479132707 20602899 9 18272379680118418833 21033648 29 18270665528749187552 21344244 181 18059592251700243782 21781051 124 18117022007250308483 21781055 127 18197241182034371800 22956985 138 17899132720156383187 23558518 356 17904476651472304352 23559900 14 17760640374609810891 23598288 3 17680450019230967994 23728640 28 18335986488205115154 249057 3 18334304197519801596 255183 313 18269844266840595451 3027735 51 18200026377799153670 3178227 256 18337685191137276281 3298306 158 18337393738502857678 338550 245 18334296478809150318 3411729 13 18116995490470116313 3729539 64 18128268779042754262 38695281 34 18339920424708030347 4017518 198 18413111633179398062 4340502 62 18341894074145032756 46194498 28 17540224594668657541 5265222 85 18264783210923927668 532947 4 18196094348256046374 5385378 56 18268157465790378041 59755656 215 18408887304909178237 59755656 520 18343581854236440069 602551 16 18340483486852697848 6669772 16 18272655606335493606 7364860 26 18123182399375916745 81228 2 17763176243349561283 > 521.99 11.32 4.83 1.26 4.43 9.19 0.01 -9.65 -0.88 -1.49 1.4 0.86 0.04 0.17 > 1118.022 > 292 > 2 5 10 $$$$