56692438 -OEChem-04272401183D 40 42 0 0 0 0 0 0 0999 V2000 -1.3333 0.1566 1.7051 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 1.1699 1.1676 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 1.0257 2.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.7953 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 1.5955 0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 2.1978 -2.9558 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -0.4325 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 -1.5310 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 0.0562 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -1.0304 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 0.2865 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -0.2351 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.0170 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 1.0261 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 1.6691 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 1.5707 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 2.3225 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -0.8566 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 0.3640 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -1.1638 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -1.6967 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -2.3112 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -2.8441 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -3.1513 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -0.8060 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 0.4102 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -2.3847 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -1.8930 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 0.9739 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -0.6977 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -1.8862 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -0.3918 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 2.0986 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 2.8068 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 3.1029 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.5176 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -1.5108 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -2.5494 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -3.5013 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -4.0447 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 56692438 > 1 > 2 47 66 95 29 102 85 93 101 24 8 106 86 76 82 78 118 43 122 90 74 53 6 79 117 119 13 9 35 39 7 12 71 57 72 60 91 38 25 99 48 111 67 41 5 110 42 116 105 30 59 81 11 37 109 17 16 98 84 123 58 33 108 49 15 55 92 20 124 14 115 51 87 89 120 1 113 68 56 80 40 114 112 21 83 65 104 26 22 36 4 77 70 100 27 121 23 69 32 3 45 44 96 62 94 31 63 10 73 52 61 46 107 97 28 54 18 19 34 50 103 64 88 75 > 28 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.02 14 0.1 15 0.54 16 0.57 17 0.29 18 0.09 19 0.62 2 -0.37 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 33 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.49 6 -0.56 9 0.18 > 6.8 > 6 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 11 12 13 14 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03610ED600000002 > 50.7508 > 30.504 > 10366900 7 18410300215351344262 11578080 2 18265341611969347637 12128747 34 18199204918802302865 12553582 1 17632573820928824848 12596602 18 16702023136261592787 13402501 40 18409731789425793402 14659021 117 16250247693463819703 14848160 33 18270960137645620387 15635459 17 18412547599986492547 15664445 248 17676494981411549709 17138139 8 16625425765822932247 17349148 13 14923942327840183753 17492 54 18268166390996240796 20645477 70 18202275914122186929 20691752 17 18118107289509053310 21285901 2 18113333094615821783 23557571 272 17531239548290563357 23559900 14 17895191048026327518 238 59 18343021112070418650 2818148 4 17055308114972526526 3052486 1 17827364589670785770 3797600 57 18271534117491555790 4340502 62 17916584400455177809 469060 322 18045196470152887894 59682541 52 18056453125181831861 6669772 16 18272082864615629754 6913067 236 18260819436307124055 7399639 24 18265036084954323744 > 479.91 9.3 2.9 2.22 6.51 1.55 -0.77 1.48 0.47 -2.63 -0.2 0.53 -0.89 1.78 > 1000.808 > 271.8 > 2 5 10 $$$$