54726191 -OEChem-04192419393D 49 52 0 1 0 0 0 0 0999 V2000 -4.8974 1.7953 1.1323 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3918 0.2902 -2.5963 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 -2.0594 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 2.3575 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 2.8712 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 1.7309 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.3049 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 0.2242 -0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -0.7461 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -0.3665 1.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -1.1792 -0.3944 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9431 0.7142 -0.5976 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0350 -0.3386 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.6439 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -1.6934 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 1.1636 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 0.6338 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 1.1819 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2401 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 1.5093 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -0.4920 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.9783 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -1.1570 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -0.8000 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -0.5078 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 0.7956 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 -1.5415 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 1.0651 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 -1.2720 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 0.0313 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -1.2604 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 1.5920 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 -0.4179 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9642 -0.0416 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -2.6781 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -1.6663 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 -1.7027 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3338 -2.4488 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 1.9959 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 1.5523 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 0.3763 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -2.3189 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 3.0946 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 0.5675 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -0.2813 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 -1.8718 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -2.5613 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 2.0797 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 -2.0765 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 30 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > 54726191 > 0.8 > 1 61 44 50 70 88 76 43 27 10 58 54 29 13 87 39 81 89 56 67 84 46 65 24 41 30 38 57 92 32 59 20 28 77 23 7 31 66 49 86 75 4 62 45 14 11 12 60 79 53 90 85 55 52 3 22 18 63 78 16 72 64 51 74 33 8 17 83 69 9 82 5 25 35 71 36 91 80 21 42 15 93 94 73 98 68 37 2 101 19 26 96 34 47 97 6 40 48 95 100 99 > 34 1 -0.19 10 -0.73 11 0.58 12 0.3 14 0.37 15 0.28 16 0.62 17 0.11 19 -0.05 2 -0.19 20 0.09 21 0.03 22 0.54 23 0.62 24 0.44 25 -0.14 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.19 4 -0.57 42 0.15 43 0.45 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.53 6 -0.57 7 -0.57 8 -0.66 9 -0.57 > 5 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 cation 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 15 rings 6 8 9 11 14 16 17 rings 6 9 17 19 20 21 22 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 03430E2F00000001 > 70.8797 > 55.878 > 10066227 112 17530967994419034549 10554248 39 18259988163242430430 10693767 8 18271803485029903038 10763959 59 18113619018672586636 10835480 77 18261959660663498588 11089746 13 18412827997057942946 12166972 35 17846217791045325273 12236239 1 17704076200381404610 12838862 33 18410850002453986272 13668630 136 17060344032445409317 13782708 43 15482682242827999132 14068700 675 17917992754539034152 14931854 50 18187940443603490262 15064981 113 17702934822241031493 15082195 135 18187655751422235180 15142383 8 17385437722705459190 15183329 4 18411979152854564811 15475509 35 14261087428668911748 16988056 13 18263643021271391076 16994733 274 15719683164217834812 17349148 13 16988572337643689923 17780758 139 8862944983794465127 18681886 176 17988635320098395963 190975 80 10519979370658354021 19958102 18 18334295353158167767 20028762 73 17846499210282770238 21150785 3 17418093239008271688 21236236 1 18340212882122027553 21279426 13 18334017206797130722 21424621 283 15357696379342559337 21623969 137 10159701299977954231 221357 26 18409728448284004852 2215653 11 18411421717549305514 23522609 53 18055669215782523576 23559900 14 18339924912774665057 23576562 1 18115306825325166655 24771293 8 18272933843355372952 3004659 81 18187370913796568674 335352 9 18410298021277209774 3663271 9 11169913875244470285 4015057 19 18341898549464110673 4058900 60 17603587400386995355 4340502 62 13183026203072011412 474113 269 17677320603940438578 5758199 1 7853566916215083910 59755656 215 18334861597984845498 6328613 192 18113905978285403028 > 558.55 20.45 2.25 1.45 6.65 0.42 0.68 -1.45 11.47 -1.34 -0.19 2.02 0.09 0.04 > 1217.578 > 302.2 > 2 5 10 $$$$