46496103 -OEChem-04192407123D 54 56 0 0 0 0 0 0 0999 V2000 10.5100 2.5447 0.8097 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1756 -0.5293 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3919 2.1155 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 -2.6771 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3678 -2.0978 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 1.3586 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -2.2642 1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -0.2548 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -0.4209 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 0.3049 -0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 -0.4521 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 0.2669 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0597 0.1647 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1764 1.5005 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -0.8556 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 1.6027 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -0.6539 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0420 2.2195 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -0.0619 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 -2.2411 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.3526 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -2.0394 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -2.8329 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 0.0159 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 0.1728 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 -0.8744 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 -1.8502 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -0.3718 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 1.2578 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 0.4821 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 2.1118 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 -0.4947 1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4687 1.7239 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 3.4825 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 2.1902 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 3.2587 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 1.0176 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.9210 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 0.7601 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -1.4140 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -2.5380 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -3.9112 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.3724 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7459 -1.3324 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 1.5882 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6536 0.1813 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 3.0753 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7279 -0.9018 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4246 -1.1108 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7632 0.5289 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 4.1204 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1014 3.6019 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4660 3.8099 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -3.6147 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 25 2 0 0 0 0 7 27 2 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 21 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 33 2 0 0 0 0 30 46 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 46496103 > 1 > 5 16 24 3 9 19 29 2 18 10 23 1 27 11 33 17 25 14 12 13 31 8 28 7 26 32 6 21 20 30 4 15 22 > 48 1 -0.19 10 -0.51 11 0.09 12 0.09 13 0.08 14 0.08 15 0.12 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.09 25 0.54 26 0.54 27 0.63 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.19 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.65 40 0.06 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 54 0.5 6 -0.57 7 -0.57 8 -0.55 9 -0.37 > 10 > 13 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 4 7 27 anion 6 11 12 13 14 16 18 rings 6 15 17 19 20 22 23 rings 6 24 28 29 30 31 33 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 02C5796700000005 > 129.8147 > 66.046 > 10 15 18411135844642472486 106641 1 18334013912889497770 10835480 77 18340768144394861269 11315181 36 17989488499126366625 11374522 155 18335422435157918068 11408170 108 14490740227803209552 11578821 258 18272368655080879617 12013929 2 18337674110311543094 12098696 120 18060697313047868232 12592606 108 8862943883992427196 14617042 71 18342175614227326008 14937079 2 18339078302693298236 150020 25 18343023268365417038 15247644 1 15140682488129461521 15289351 153 18060136489092598560 15419008 91 18189045413353634333 15461852 350 17346588695504209509 15510794 2 18341898467954917542 15530121 191 18272365391401522592 1577012 14 18059846277915336534 15840311 113 18409732855758967708 17093844 174 18333733503634239379 1754911 235 17847057779480013900 17686467 74 18187083962198998549 18603816 31 14634879682085565665 19302320 297 18335974377637537216 19315958 150 18201443540654614319 2026 5 8214147365151703912 21130935 74 18334294219736104090 22224240 67 18407758145191132430 23576562 1 13829263126835606208 24771293 8 18334856130048054772 2851757 41 10665221515831547504 3092352 35 16558750113804939646 335507 130 18335707169592001159 3711267 37 18059866055691537024 4073 2 18333737892632601147 4403749 210 18342172285047390799 44280117 145 18340204206836780695 4625314 4 18410576163232977678 4874694 18 18261108557217438063 54039377 194 11025801994056100801 5758199 1 18342174471259187926 59682541 35 18261114080022777362 6126387 218 18335139782510179385 6201320 82 14116698432481505627 636775 72 18268710520620203609 6691757 9 16225772921422015777 9689198 14 18272932735247983150 9937071 3 11530481125862263428 9953998 17 18187082849965414709 9962374 69 14418139564545591986 > 642.27 38.37 3.01 1.04 29.53 0.42 0.33 22.66 11.12 -1.92 -0.11 -1.01 -0.07 4.02 > 1392.596 > 351.5 > 2 5 10 $$$$