60188428 -OEChem-04262411123D 70 74 0 1 0 0 0 0 0999 V2000 3.9866 3.0643 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -2.5843 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 2.8825 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 1.9687 4.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 -2.4213 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -0.2779 -0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 0.9784 1.9156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.4865 -2.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 -0.6636 -0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 1.0353 0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0319 1.9685 -0.8982 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8110 -0.0713 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7762 1.1487 -1.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4632 1.3467 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.2258 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 2.3093 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5139 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -1.4956 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 1.9467 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -1.4877 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -2.7618 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -0.2060 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 1.3239 3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -2.6931 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3112 -3.6675 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 0.1177 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 0.8491 3.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 2.0706 -2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 1.4169 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.0830 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -0.3883 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -2.1127 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2443 -1.0136 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 -2.6980 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 1.0887 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 2.9122 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.9483 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 0.7900 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 0.7751 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 2.4061 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 2.9097 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 1.4067 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -0.6507 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -1.5719 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -0.5605 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -2.5119 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -3.2514 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -0.7879 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -2.3987 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -3.1178 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -4.1817 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -4.4235 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 0.6906 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.2395 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 3.2724 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 1.1032 4.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 3.1418 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 1.9585 -3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 1.5767 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 1.9368 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 -0.2760 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -0.5509 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4518 -0.8044 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4679 0.6867 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -2.3239 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 -2.5989 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2725 -0.8611 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1566 -0.5610 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -2.3033 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 -3.7856 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 55 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 23 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 8 53 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 22 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 60188428 > 1.2 > 1 24 25 31 5 8 14 22 7 26 18 10 16 28 29 19 15 30 11 9 3 20 32 33 23 21 27 2 6 4 17 13 12 > 33 1 -0.68 10 0.3 12 0.44 13 0.06 14 0.3 15 -0.03 16 0.28 17 0.57 18 0.06 19 0.57 2 -0.57 22 -0.15 23 0.62 26 -0.15 27 -0.14 28 0.3 3 -0.57 30 0.27 31 0.27 32 0.27 33 0.28 34 0.28 4 -0.57 48 0.15 5 -0.56 53 0.37 54 0.15 55 0.4 56 0.15 6 -0.66 7 -0.47 8 -0.73 9 -0.81 > 12 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 5 18 20 21 24 25 rings 6 5 9 31 32 33 34 rings 6 7 15 22 23 26 27 rings 8 6 7 10 11 12 13 14 15 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396670C00000001 > 81.518 > 60.904 > 10577160 103 17531547463766145022 108634 29 16951131814744200817 11135609 12 18261660541359346829 11387372 6 16768190392864355430 11578080 2 17626097916511528017 117089 54 18115600382441422179 11763715 3 17560247895500809192 11961588 58 14996295703622838196 12166972 35 18342742896794771074 12293681 25 17532110442803330496 12633257 1 16487247820699819389 12969540 114 14057298424027084206 13636023 20 18044376256222681939 13690498 29 17604148108810242717 13782708 43 18272642464078433119 14068700 675 18271529680806299570 14340393 91 18115029597643622783 14950920 106 17346310566523702383 15082195 135 17531827826204096414 17138139 8 17022895705685262896 17492 54 14923947825672518845 17909252 39 18333733511301144606 18603816 31 17835810690319450554 20775438 99 17386572508235382366 21344244 181 17822299006779265859 22223350 30 17914607496267337191 22393880 68 17023450968206576021 23559900 14 18335687313747442245 244849 19 17986645161397880169 3552219 110 17988646264539852218 4015057 19 17605011225638571364 42626532 9 18271797996230361337 437795 70 17748832908170576483 44880168 125 18410004473659796215 46194498 28 18260265261088063542 513532 50 17822846593180527424 57527295 17 17458908107132496482 6009941 240 17843399583987793685 6823239 73 18188475918217985397 70251023 43 18333454222700112130 > 650.43 14.21 3.79 3.11 17.33 1.26 3.77 16.67 -6.52 -3.1 -1.31 -0.44 -2.58 1.25 > 1383.431 > 359.1 > 2 5 10 $$$$