67474424 -OEChem-05062406433D 52 55 0 1 0 0 0 0 0999 V2000 4.4304 3.2981 -1.1437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.4298 -1.6592 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -1.1445 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -2.1479 2.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 -2.5399 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 1.3827 -1.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -2.4997 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -2.3095 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -1.3594 -2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 1.1598 1.5105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -1.4679 -3.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 0.8864 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5627 -0.6501 1.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4878 1.4970 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 1.0412 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9698 1.4138 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0210 -0.4567 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -1.1646 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 1.6016 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0695 -1.2429 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 0.7910 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -0.5748 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -1.1340 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 0.9469 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.4032 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 1.7652 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 1.6735 2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 1.6545 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -1.1687 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -1.0140 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 1.0346 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -0.2983 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 1.2338 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 2.5922 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 1.2487 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 1.4667 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 2.4955 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 2.6810 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -2.1119 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 2.8097 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 1.1886 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 1.7518 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 1.0712 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 2.7197 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 1.6192 3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 -2.9223 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -2.8936 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 1.5718 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -0.7669 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -1.2865 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.8828 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -2.5338 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 21 2 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 9 29 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 30 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 67474424 > 0.8 > 1 5 3 2 4 > 38 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.48 2 -0.34 20 -0.06 21 0.49 22 0.03 23 0.05 24 -0.14 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.45 47 0.45 48 0.15 49 0.15 5 -0.53 50 0.37 51 0.37 52 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 2.6 > 14 1 10 cation 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 24 25 28 30 31 32 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 040593F800000001 > 100.8896 > 71.189 > 10165383 225 16588873352213926795 11135926 11 18040718053052981058 11578080 2 15142364595070294131 11796584 16 16701747055932559422 12236239 1 18343023246679811673 12403259 415 17095245795775847812 12616971 3 18410575063678950304 12714826 92 16128655301392363791 12788726 201 17774438408141252495 13140716 1 18187378661606373712 13224815 77 18410295839344224224 13544653 18 12319743570180724160 13782708 43 16805616823548638243 15420108 30 17114941094657579832 15484559 13 15882907451751514388 16752209 62 17561072640089197647 17349148 13 18334287661378311824 17980427 23 18412255156470260344 20511986 3 18272640230315318784 20775438 99 16043598383285935319 20775530 9 16195064867159608751 21033648 144 18041278889412851748 21033648 29 16515676771540696476 21033650 10 16127551284069783304 21424621 283 15696615260001060249 22122407 14 18044383712671263297 22182313 1 17022903441095488116 22393880 68 17489304222241633476 23559900 14 16486679325416130906 25147074 1 18343577417466885187 335352 9 18260558792823768530 350125 39 18041857232096298611 4015057 19 18333729152442504808 4169191 19 17898855910400561140 469060 322 16226334840831458811 497634 4 18262242222055769627 508706 21 16370721577697450734 5104073 3 18041851717812289920 633830 44 18337402607910802860 > 602.09 11.67 2.74 2.28 7.93 0.11 -0.76 3.47 -2.12 0.74 -0.17 -3.52 -0.62 -3.46 > 1327.304 > 325.1 > 2 5 10 $$$$