60192302 -OEChem-04182420433D 66 71 0 1 0 0 0 0 0999 V2000 1.7789 3.5175 -1.6507 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 2.1043 1.2878 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 3.9731 -2.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 3.7942 -2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -4.9159 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 0.3030 -1.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -3.1427 1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 1.8513 -1.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.2710 -1.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -3.2539 0.2735 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -1.4921 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -0.0953 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7508 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 1.1817 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -0.5502 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 -1.2850 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.3589 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -2.5429 -0.8614 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5243 -1.5094 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -2.7639 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -3.7140 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -0.7352 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -0.8025 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 4.1673 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -3.3384 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -1.3665 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 -2.6164 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 4.8864 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 3.9624 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -1.0244 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 5.4005 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 4.4766 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 5.1955 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 0.3366 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 -1.9250 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 -4.4269 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 0.7973 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 -1.4644 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6969 -0.1034 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 1.0968 -3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 0.3467 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 1.0821 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 1.7172 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 0.3022 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -1.2416 -3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -2.7336 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -4.1402 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.7556 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -3.6496 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.1786 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -4.3121 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -0.8129 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -2.4910 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -5.6467 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 5.0586 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 3.4016 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 5.9597 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 4.3163 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 5.5954 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 1.0861 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -2.9881 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -4.6919 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -5.1964 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -4.4063 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9595 -2.1655 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4972 0.2555 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 37 1 0 0 0 0 5 21 1 0 0 0 0 5 54 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 11 53 1 0 0 0 0 12 13 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 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > 60192302 > 1 > 1 61 29 84 67 78 89 37 49 76 85 36 55 9 35 68 74 45 27 69 38 59 10 71 86 31 62 2 56 40 88 50 47 81 91 77 83 64 22 19 30 13 53 28 72 87 57 60 52 75 42 92 44 32 46 25 33 70 12 21 16 66 48 20 14 58 54 82 80 34 51 7 65 90 23 41 73 79 63 18 3 39 11 24 6 8 17 43 4 15 26 5 > 53 1 1.45 10 0.03 11 -0.55 12 0.16 13 0.31 14 0.31 15 0.3 16 -0.16 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 0.19 38 -0.15 39 -0.15 4 -0.65 47 0.27 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.37 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.36 8 -0.75 9 -0.66 > 8.2 > 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 16 17 19 20 rings 6 19 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 9 12 15 16 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396762E00000001 > 102.0929 > 76.326 > 10074138 170 17324339836633653176 10258939 38 16226044484015055798 10439779 11 18341342106565120105 11028528 32 17764584717549465705 11070050 100 18048606107434928633 11331351 85 18269276751237127190 12788726 201 18339074866713641118 13008946 282 18341894139092087641 14739800 52 17913208955856224115 14849402 71 18188224211163835365 14955137 171 18337964397675143102 15347590 135 17968083189551062290 15475509 84 18266179431081359976 16096371 109 18119806074319496777 21591340 35 18125448754602296296 21796203 349 18262531315867126834 24180151 46 17972312911081178611 3552219 110 18261682450868647398 376196 1 17340705375592002356 4616759 239 17394415063348118154 508180 173 18053415307118004028 5252454 2 18121227738343096461 6086070 43 18341890780305758325 79837 15 17039216083763484234 > 749.91 12.34 8.78 2.73 20.55 9.17 0.03 -8.12 -11.64 -11.72 -4.02 -0.8 0.95 -3.49 > 1637.034 > 413.3 > 2 5 10 $$$$