11407796 -OEChem-04192405543D 64 69 0 1 0 0 0 0 0999 V2000 -0.6966 -3.3577 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 2.5711 -0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -0.7409 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 1.1367 -2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 1.1096 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -1.2336 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -0.0960 1.8988 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6149 -1.0648 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2667 0.1694 -0.9522 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2503 -0.4464 1.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6471 0.4105 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5721 0.7738 0.5681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4984 -2.2940 -0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6733 -1.6628 -0.9238 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1745 1.2458 -0.7136 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3718 0.8165 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 -0.8942 -0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8484 -2.1531 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 0.2489 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -3.0947 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.9427 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 1.5361 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 0.3662 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 0.9347 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -1.4293 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 0.4981 4.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 3.4887 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 0.4340 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -0.7433 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 2.1094 -2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 2.3041 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 0.0129 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -1.1430 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.5229 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -2.5269 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 -1.7053 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 1.2356 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 1.8483 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 0.8170 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 -1.1111 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -3.0354 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -2.1540 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -3.8366 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -3.2282 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 2.4924 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 1.7035 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -0.3655 3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 1.3234 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 1.8492 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -2.3434 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -0.1754 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 1.3660 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -0.4015 4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 0.6366 5.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 3.4911 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 4.4911 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 3.2962 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 3.0526 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 2.2671 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5449 1.7328 -4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -0.6356 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 2.1014 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 3.0684 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 2.7063 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 51 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 29 1 0 0 0 0 6 61 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 11407796 > 0.8 > 1 > 30 1 -0.56 10 0.27 12 0.14 13 0.28 14 0.14 15 0.28 16 0.27 17 0.28 19 -0.14 2 -0.56 20 0.28 21 -0.14 22 0.28 23 0.27 24 -0.15 25 -0.15 27 0.28 28 0.08 29 0.08 3 -0.68 30 0.28 31 0.28 4 -0.56 49 0.15 5 -0.36 50 0.15 51 0.4 6 -0.53 61 0.45 7 -0.81 > 6.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 5 1 8 13 14 20 rings 6 19 21 24 25 28 29 rings 6 8 9 11 13 17 18 rings 8 7 8 9 10 11 12 15 16 rings 8 8 9 10 12 14 15 19 21 rings > 31 > 8 > 1 > 0 > 0 > 0 > 1 > 9 > 00AE11B400000001 > 145.1708 > 67.639 > 10498660 4 18408599241220481748 10675989 125 17324618017719413485 107951 10 16878508917126409273 10863032 1 18261948532086626175 10948715 1 17677882449337560759 11112241 14 16197882851490340800 11115154 58 17345168071074796573 11578080 2 17679307364757100119 11582403 64 17460009839268744885 11725454 13 17604700063246296479 11961588 58 17823674435758920477 12035758 1 18336552732303318803 12236239 1 17346884437966676713 12403259 415 18409449171987392358 12969540 114 18263066769360213837 13140716 1 18338803294929474291 13224815 77 18272657852887647158 13583140 156 17748836236891147856 14142880 1 18202012014040778169 14787075 74 17703791469951618651 14790565 3 18268434525124847045 15840311 113 17630633170870348673 16945 1 18050003290498037231 17349148 13 17846781780576055734 200 152 17203605973781112998 20715895 44 18116697548283305924 21033648 144 18272371988586216276 21033648 29 18260263045248987380 21033650 10 17386576747446932900 21859007 373 17971168380386686940 22182313 1 18411138056218113054 23419403 2 17414977339288413955 23559900 14 18271806796855454342 238 59 18052243008325963894 3380486 145 18263938772270305480 350125 39 18266179624702625845 4340502 62 17842591516335527587 469060 322 18042703860408508971 5104073 3 18271812337205043554 9981440 41 18115303354548349370 > 597.77 8.94 3.1 2.47 9.58 0.35 -2.26 -2.62 2.63 0.12 0.84 -3.5 -1.41 2.05 > 1325.781 > 318.4 > 2 5 10 $$$$