44495351 -OEChem-04192423393D 82 86 0 1 0 0 0 0 0999 V2000 -0.7302 -0.6689 2.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -3.7870 4.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 -6.0932 2.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 1.0840 -6.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 3.2327 2.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -3.5721 2.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 0.8060 -0.4597 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5205 1.8009 3.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 6.2168 2.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -1.8496 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6668 -0.4920 1.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2232 -2.8782 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 0.5530 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -4.9081 2.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2824 -2.4114 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -3.1378 3.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.6396 3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.8272 3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -5.0114 3.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -5.9536 2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 1.6701 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 1.4133 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.5908 3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -1.7845 4.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 1.5139 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.6287 4.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.5573 4.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 0.3932 -2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 2.4902 -3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 3.0117 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 0.2489 -4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 2.3459 -4.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.2253 -4.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 4.1235 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 5.1410 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 4.1514 3.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -0.1564 -6.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 6.1557 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 5.2104 2.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -0.8516 -6.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.7108 -7.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.1012 -7.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -1.9602 -8.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -2.6555 -8.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.6744 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -0.1264 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -2.3842 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 -3.6362 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 1.4858 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 0.1865 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 -5.1052 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -1.8203 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.4343 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -2.3959 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -5.1987 4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -4.1069 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 -5.9417 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -5.8191 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -6.9587 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 2.7229 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.4468 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 2.3877 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 1.5394 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 0.7591 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -2.6975 4.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 1.5609 4.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -0.5256 4.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.7203 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -6.1266 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -0.3699 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 3.3681 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -0.6224 -4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 3.1093 -5.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 5.1552 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 3.4047 3.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 6.9719 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 5.2826 3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 -0.4338 -6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -0.1738 -7.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -2.6405 -7.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -2.3918 -8.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 -3.6279 -8.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44495351 > 1.2 > 4 37 56 12 20 55 52 80 27 96 90 29 32 58 16 68 45 54 51 97 93 66 2 79 39 87 28 47 91 64 76 62 81 48 61 44 60 63 26 77 14 42 5 71 8 7 59 92 35 84 23 75 31 69 1 17 50 40 89 72 88 86 6 43 30 85 83 53 78 38 36 24 94 70 57 34 22 73 9 25 21 95 33 82 15 65 41 10 67 49 11 74 46 19 3 18 13 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F1F700000004 > 165.9331 > 65.975 > 10675989 125 15452454589195290898 11093857 51 16166294758719308280 11204353 107 15738720125231245558 11377469 6 15683840218490998629 12633046 712 15027420614537111228 13692114 37 15161408380860175321 16708801 149 8057951125656978862 19319366 153 15023200890356366668 20775438 99 15380957733228552670 21599406 157 15161413621232285854 3504750 166 14384546993199528803 4046055 25 15463719962063438018 44280117 145 14964387725477290042 44344687 77 16609052843563094551 6004065 56 15745189587086731480 6700243 42 15904246039384363744 86090 222 15737594113728637724 9831232 110 15384896110933336166 > 856.23 16.56 9.72 2.4 52.09 1.47 -0.07 -9.05 8.73 -16.87 -4.94 -2.59 -0.51 -0.43 > 1848.296 > 465.9 > 2 5 10 $$$$