69476666 -OEChem-04242419473D 65 68 0 0 0 0 0 0 0999 V2000 -4.4156 -1.8127 -0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7950 1.7974 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -1.4601 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.4302 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 0.4621 -0.9151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 -1.2929 0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -0.2105 1.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 2.4049 -1.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -1.7587 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 -1.0017 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -2.8100 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -0.5949 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -2.1962 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.0255 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -2.3894 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 -0.7294 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -1.2009 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 1.1406 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -0.5887 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 0.6713 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 -1.0917 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 1.3986 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0051 0.2995 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9011 -0.3746 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1487 0.8721 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.5074 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 3.5989 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 1.2975 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7401 -0.1950 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8172 1.8008 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0137 0.3082 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5523 1.3061 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4910 1.2467 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -1.3570 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -0.5295 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -3.2962 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.5993 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 0.1921 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -0.9421 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 -2.9691 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -1.8655 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 0.5160 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 0.8195 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -2.7708 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -3.2298 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -2.3422 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.8884 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 0.1986 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.0652 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 2.3737 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5974 -0.7930 2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 1.4304 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 3.5342 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 2.1868 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 1.8790 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 4.4720 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 3.8244 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 3.4721 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9814 1.6917 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 -0.9658 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 2.5781 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5308 -0.1198 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4605 1.7522 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6948 0.1795 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9678 1.4505 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 13 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 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 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 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 69476666 > 1.4 > 1 57 58 79 70 86 27 6 89 87 33 62 48 63 41 28 69 61 54 49 84 37 47 31 81 15 7 13 65 56 75 76 9 26 44 3 67 20 73 53 52 72 25 43 85 64 12 32 34 80 16 77 68 29 59 88 46 71 66 74 38 40 5 23 14 42 78 36 30 91 45 82 90 21 83 8 2 60 4 55 17 35 18 10 19 22 51 50 39 11 24 > 38 1 -0.57 10 0.37 15 0.3 16 0.72 17 0.69 18 0.41 19 0.31 2 -0.36 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.37 27 0.37 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.73 46 0.4 47 0.37 48 0.37 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 7 -0.55 8 -0.84 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 19 20 21 22 24 25 rings 6 23 28 29 30 31 32 rings 6 5 6 16 18 19 20 rings 6 9 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0424213A00000001 > 120.2251 > 50.828 > 10029044 110 18130229251784012457 11297750 10 17903363602382626926 11475781 23 17060342941935263782 11478447 183 17418084418432707101 11828042 75 15071684681319067786 12778500 126 18187644726467168976 12838862 33 18409721838909526605 13553643 46 18040713641927000613 13673619 4 11025798712807166375 13690498 29 9727640475636264771 13782708 43 7853575660890097199 14040221 304 16271921614556817404 14117953 113 18201167594086316340 14347424 109 18040152942335052564 150020 25 15123784102833923683 15238133 3 18201440350590580730 15684393 108 11239998944968779985 15840311 113 18261395520286783175 1818759 1 8934994893940669753 19302320 297 18335424590244777556 195137 95 18260263011158287117 20554085 129 17632570548539084530 21267235 1 11169914983335801215 21362857 166 13182749087355322164 21585481 104 13398089556093749275 21585481 151 13623537852885828625 21591340 7 18333728031862124811 21647283 7 18261118529350583177 21792934 111 17603581915850654677 23522609 53 17970638613313392366 23528521 120 14620499139514718185 24771293 8 18130792222874536297 2748736 6 18272938223757011043 3103668 31 15337686470830178599 312425 54 17241046617098409994 3918712 181 18059859510388068944 393628 179 17846491543618252681 397638 26 16298108692444855737 397638 5 17894908508720783541 44880568 143 14620248411781566689 5104073 3 17896601872343905458 54039377 194 11241970360948915731 5470011 282 12751240289993937017 6289498 60 18189061915362614921 > 637.5 33.56 2.93 1.89 54.39 0.72 0.14 24.35 -9.73 -1.69 1.2 -2.94 0.2 -2.56 > 1359.401 > 351.7 > 2 5 10 $$$$