492390 -OEChem-05112418533D 52 55 0 1 0 0 0 0 0999 V2000 -4.3635 -0.1365 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 2.0379 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -0.3824 1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 2.1266 -2.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -0.4869 2.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -0.2087 -1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.4713 -1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 0.1954 2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -0.3933 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -1.7268 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 4.2258 -0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 2.1175 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -4.3055 -1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -5.0192 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.7313 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0629 1.1646 -1.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2727 0.8198 1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4662 0.7876 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7167 0.4337 1.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2911 0.1193 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 1.2746 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -0.4715 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 1.4528 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -1.4444 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 0.3492 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.0427 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 2.7468 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 0.6086 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -2.0400 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -2.7722 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 2.9651 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 1.8988 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -3.3658 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -3.7306 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 2.7012 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.2645 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 1.3250 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 1.6755 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 1.3102 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -0.8089 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 0.7816 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 2.9103 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.0747 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 -0.7958 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 3.5782 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -3.0536 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -1.1223 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -2.5379 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 4.8346 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 1.2673 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -5.1604 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -5.0839 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 28 1 0 0 0 0 9 47 1 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 32 1 0 0 0 0 12 50 1 0 0 0 0 13 33 1 0 0 0 0 13 51 1 0 0 0 0 14 34 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 46 1 0 0 0 0 31 32 2 0 0 0 0 33 34 2 0 0 0 0 M END > 492390 > 0.8 > 3 5 6 12 7 15 4 13 16 18 10 11 19 1 2 14 8 17 9 > 43 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.43 20 0.28 21 0.63 22 0.63 23 0.09 24 0.09 27 -0.15 28 0.08 29 0.08 3 -0.43 30 -0.15 31 0.08 32 0.08 33 0.08 34 0.08 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.45 48 0.45 49 0.45 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.68 7 -0.57 8 -0.57 9 -0.53 > 2.2 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 15 16 17 18 19 rings 6 23 25 27 28 31 32 rings 6 24 26 29 30 33 34 rings > 34 > 0 > 5 > 0 > 0 > 0 > 1 > 998 > 0007836600000003 > 124.0711 > 91.429 > 10074138 170 17905579427755079162 10764073 3 16375188713532162744 10871710 139 16819697496167084292 10930396 42 18192694672259179202 11370993 70 18339080492176280320 11421498 54 17846774092231200873 11582403 64 17896021286610669043 12035758 1 18411144615524704650 12156800 1 17549223344968242419 12160290 23 17542536136807028930 12422481 6 17829078694043966811 12553582 1 17472702420810607595 12788726 201 17481137225806066998 13140716 1 18263661699808997522 13540713 5 17538549304263310660 1361 2 18410285943702644637 13692114 37 17982149408274709014 13726171 33 14925952196936958085 13911987 19 18266186212898413813 13965767 371 17403222494798748034 14659021 117 16391254579389734107 15324884 4 17897755216574584027 15840311 113 18193566576321583041 16728300 4 17173173575706417642 17138139 8 17485620944309490439 19319366 153 18130212835670030999 1979834 28 17758162346216002603 19930381 70 18410577240763308256 20028762 73 18271515451410985910 20775438 99 17253943660669240613 21197605 99 18191587660779473815 22149856 69 17835006093259170675 22182313 1 17894928316909168129 23559900 14 18192983825518419965 238 59 18336543828603868686 4017518 198 18131071572275082302 4093350 32 18408880712477497633 46194498 28 18335693902543291591 6287921 2 18265359285701137427 6669772 16 18342460357214635438 70251023 43 18268993077526622495 9709674 26 18261393278804263597 > 617.53 9.14 4.8 1.81 9.23 4.47 0.52 -4.81 -1.41 -6.05 -1.38 1.76 0.18 1.4 > 1372.243 > 321.1 > 2 5 10 $$$$