54747703 -OEChem-04262412463D 57 60 0 1 0 0 0 0 0999 V2000 4.8763 -2.9344 -0.4764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 0.7003 2.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -2.6655 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 2.6725 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 2.8103 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -1.3554 -0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 2.7981 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 2.9118 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 1.3806 -0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -2.8449 0.0693 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0887 2.1650 -2.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -0.7005 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1597 -0.6538 1.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1972 -1.3653 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 0.7360 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6629 -1.4581 0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0857 -1.4144 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0188 0.8060 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 1.5171 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 1.4303 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -0.7396 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -0.5968 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 0.7543 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.4830 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 0.8146 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -1.7498 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -3.7935 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -2.8873 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -1.2329 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.5469 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 1.4538 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 -0.4884 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 0.8999 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -0.6227 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -0.6789 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -2.4283 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -1.3243 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -1.5342 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -3.2241 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -2.4402 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -2.2663 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 -0.8560 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 1.6008 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -3.7912 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 -4.7922 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 -3.4918 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -3.7896 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -2.0215 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -2.9806 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -2.4797 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 3.1847 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 3.1002 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 -0.9651 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5566 1.4661 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.1911 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 2.6920 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 3.2195 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 39 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 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 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 1 10 1 M END > 54747703 > 0.8 > 1 2 3 > 40 1 -0.18 10 -0.96 11 -0.8 13 0.14 15 0.48 16 0.56 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 0.49 22 -0.14 23 0.03 24 0.05 25 0.03 27 0.5 28 0.5 29 0.18 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 39 0.45 4 -0.57 43 0.4 5 -0.53 50 0.4 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 2.6 > 17 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 2 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 18 19 rings 6 12 15 16 20 21 23 rings 6 13 17 18 22 24 25 rings 6 22 25 29 30 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 0343623700000001 > 123.6506 > 86.36 > 10675989 125 17978504239914566205 10906281 52 17916600743122197937 11513181 2 17696481676416591894 12467345 10 18410292527417991710 12670546 177 18410292488763435076 12788726 201 17845372150781912105 13224815 77 18341902904655529992 13383661 66 15122084365010059015 13583140 156 17749683899678033954 13690498 29 18196649807881878103 13944108 23 16890586859211725541 14117953 113 17546724855360426598 14251757 5 18412260653627712871 14790565 3 18124884452309397849 15064981 194 18262540155257631061 15064986 96 17628669559173706971 15183329 4 18410573942275884708 15324884 4 17184733136522939819 15420108 30 16899622611614050816 15463212 79 17821721728746288627 16989378 47 17201389312034153766 17349148 13 17988362551236346938 17492 89 18412272752751558930 18608769 82 18188213204049054387 19958102 18 18265329512734562956 20511986 3 18261377941644679418 20775438 99 16980346985867423935 21033648 144 18411420618117286348 21033648 29 17386013883699071992 221357 26 18267864063526377839 22182313 1 17914318319817360825 22393880 68 18408884066292729942 23227448 37 18334574668082852767 23559900 14 18342171181213999672 3493558 16 16955920312326337230 4058900 60 18046907083604099609 4098825 35 18408603652389160903 4280585 95 17624430675439255078 46194498 28 18115025345779279133 463206 1 18128259089111224478 508706 21 17822012046680541500 5283173 99 18334573542648550556 70251023 43 17552624165125893887 > 624.08 11.66 3.85 1.43 4.56 1.35 -0.07 -0.49 5.42 -1.07 0.25 -1.24 -0.29 0.62 > 1368.91 > 334.8 > 2 5 10 $$$$