24982416 -OEChem-03282414153D 64 65 0 0 0 0 0 0 0999 V2000 -3.4979 -1.2836 0.2813 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 0.3574 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 -0.1062 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 3.1474 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 2.2369 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -1.9164 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 -2.7410 1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 2.9953 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -0.9883 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.2392 0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 0.9059 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3328 -3.1570 -0.7039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 0.4026 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.8155 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 -1.8141 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 0.1112 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 0.1005 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 1.0254 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.1903 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 0.4061 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 1.7391 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 -3.2677 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 1.0339 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -1.0202 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0870 0.4834 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -2.4284 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 1.1309 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 2.4470 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 0.2171 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 -4.3943 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 -2.7760 -2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4448 -0.2076 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 4.5729 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9860 0.8837 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 5.1490 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -1.7332 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0045 1.9290 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 2.5400 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.8354 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -3.4718 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 -3.7951 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 -3.6938 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3662 0.7676 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7463 -0.3342 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 1.3283 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 1.9115 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 1.6224 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 1.8781 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5063 -5.2133 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 -4.6233 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0357 -4.2931 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 -2.7129 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 -1.8173 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 -3.5512 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8511 -0.0932 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -1.1897 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 4.8389 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 4.9675 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5720 0.7918 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6942 1.8706 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0769 0.8365 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 4.8746 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 4.7446 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 6.2392 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 26 2 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 20 1 0 0 0 0 11 29 1 0 0 0 0 11 46 1 0 0 0 0 12 26 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 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 27 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 24982416 > 1.2 > 1 34 89 86 85 56 3 45 31 65 80 63 10 53 83 27 46 81 6 49 35 24 30 70 68 37 13 36 76 82 28 22 88 51 55 32 66 47 16 54 12 21 79 57 8 18 25 38 59 77 2 67 20 61 84 73 44 29 64 90 19 7 87 72 33 62 15 39 17 78 48 40 60 14 74 71 52 23 58 11 69 75 42 5 43 26 9 41 4 50 > 35 1 -0.08 10 0.03 11 -0.49 12 -0.66 13 -0.18 14 -0.09 15 -0.33 16 -0.24 17 -0.18 18 -0.09 19 -0.05 2 -0.43 20 0.1 21 0.18 22 0.18 23 0.81 24 0.81 25 0.18 26 0.71 27 0.34 28 0.81 29 0.57 3 -0.43 30 0.3 31 0.3 32 0.28 33 0.28 36 0.27 4 -0.43 46 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.57 > 14 > 10 1 10 cation 1 10 donor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 17 18 19 20 rings 5 10 13 14 15 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 017D339000000001 > 72.3611 > 50.748 > 100830 39 18410293571269617625 10299344 5 18260831493071549702 10411042 1 18267302222454792363 10580692 12 18408324363039458201 10595046 47 18408324414626590396 10677351 14 18408321111780798972 11315181 36 18114184116526393489 11497681 19 18334575776274267964 12013929 94 18337958991139290598 12082328 90 18411982421577807116 12645989 146 18269555104051915471 12741549 16 17346599691127409529 1361 4 18338233765608609234 13782708 43 18060414759501485999 14347332 77 18411699915798356567 15183329 4 18261672584595402968 15461852 350 18412549825327931230 15467298 65 18189042119209690179 15554971 5 17749390348324067460 1577012 14 18187362100128239906 15876981 60 18335141995093869437 16989713 51 17988634246778805983 17686467 74 18114464556405618268 21130935 74 18338511934045792130 23559900 14 18337664309164616249 335507 130 18187654616906484727 4073 2 17968104092850754378 45377200 153 17632019741006920318 6057620 51 18263084486385451124 6691757 9 15841541994578885286 6700243 42 17771660994535874565 9555976 147 18272099244608826153 99344 41 18335980870541191018 > 662.24 29.7 5.2 0.98 49.51 3.18 -0.24 -15.21 -5.29 -12.5 0.31 -0.42 -0.5 -2.24 > 1370.043 > 383.5 > 2 5 10 $$$$