65261 -OEChem-04192417123D 45 49 0 1 0 0 0 0 0999 V2000 -3.8158 -1.7094 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 2.4287 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4048 0.6368 -0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -1.0366 0.2971 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1232 2.4486 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -1.4866 -0.6678 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3013 0.0554 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7780 -2.1199 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.1960 0.3728 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7172 -1.8513 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.9044 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -2.4187 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -3.3979 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 1.2282 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 0.3632 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9292 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -0.7398 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 0.5731 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 2.2067 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 1.3191 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -1.2251 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 1.2028 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 1.0375 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -0.2582 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 2.5723 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 -1.8166 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 0.2641 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 0.2929 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 -2.8841 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -1.7811 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -1.5143 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -3.1302 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -2.8619 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -4.1381 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -3.2042 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -3.8671 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 2.9845 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 3.3277 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -2.2081 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 1.7784 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 -2.5583 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 -0.5150 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 2.6961 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 2.6724 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 3.3422 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 41 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 65261 > 0.6 > 1 2 4 3 > 27 1 -0.53 10 0.14 11 -0.18 14 0.49 16 -0.14 17 0.18 18 0.03 19 -0.3 2 -0.57 20 -0.15 21 -0.15 22 0.49 23 -0.15 24 -0.15 25 0.06 3 -0.57 37 0.15 38 0.27 39 0.15 4 -0.84 40 0.15 41 0.45 42 0.15 5 0.03 7 0.18 8 0.37 9 0.43 > 1.4 > 12 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 3 8 12 13 hydrophobe 5 4 6 7 8 9 rings 5 4 9 14 17 18 rings 5 5 11 15 19 20 rings 6 15 16 20 21 23 24 rings 6 6 7 10 11 15 16 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 12 > 0000FEED00000001 > 81.0473 > 61.516 > 10062212 137 18411131476344013451 10090160 65 18338511946418496771 10411042 1 17547854517390478375 10967382 1 18337393733928101140 1100329 8 18409727391658564704 11370993 70 18411417276273624561 12011746 2 18336268938292135942 12107183 9 18264202518059647698 12236239 1 18409727396232983352 12251169 10 18335417967895037652 12403259 118 18409726278982375913 12403260 363 18338795718991662405 12422481 6 18191302684781574200 12553582 1 18115007629740971874 12633257 1 18186801344370207432 12788726 201 18053667155215543991 13140716 1 18336542836988714784 13583140 156 17458062643120835801 14341114 176 18335144154971236808 14790565 3 18410017636695249716 15131766 46 16372992159867274900 15196674 1 18409167731449567018 15238133 3 18041288686095850404 15256400 18 18339080389450544820 15442244 35 18408037438302915886 16945 1 18336841835015625494 17492 89 18408889567888289402 1813 80 16805325462195112252 20511986 3 18337934762437223369 20715895 44 18193837046821642697 20739085 24 17894914044801623172 21033648 29 17988627572251467080 21033650 10 17059238984589601184 21267235 1 18335991968630961306 21524375 3 18343302539744433887 22113638 7 18411135861374345277 22149856 69 17914363237851244313 22950370 63 8502366746202422769 23184049 59 18334576815429473948 23227448 37 18411418457326600350 23402539 116 18271800254955176117 23558518 356 17901388115009804920 23559900 14 18201451242121209126 23569917 315 18413673496142511975 23598288 3 18126285478714030750 23622692 88 18408319969730740348 25147074 1 18262793090513795628 335352 9 18409167684584878126 34934 24 18409445925329927676 350125 39 18408886230539873004 392239 28 18115040713562849779 4017518 198 17846780677250126910 404807 14 15690717333443344894 4340502 62 18341621369792097481 474 4 18338519625714514235 5104073 3 18334577966391149672 58807428 26 18336554815404765691 59755656 215 18272378521131227310 6328613 192 18337116752426692324 69090 78 18411134727523350345 7064713 232 18342452617266875304 7097593 13 18334007311778055994 7471813 234 17553461975331253494 7832392 63 18410011078828197798 9709674 26 18410864290882206886 9981440 41 18410297978385787163 > 486.92 9.68 3.18 1.01 0.41 0.81 -0.22 -4.69 2.69 1.33 -0.26 -0.11 0.21 -1.25 > 1101.173 > 256.8 > 2 5 10 $$$$