44572379 -OEChem-05072403553D 53 56 0 0 0 0 0 0 0999 V2000 -1.9859 -0.2769 0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -0.2161 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -0.1874 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 -0.1308 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 1.3050 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -0.7472 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 1.6788 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1253 0.3642 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -0.2265 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -0.3192 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 0.8252 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 0.8669 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.5889 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.5471 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -0.4027 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 2.0559 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -2.8627 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 2.0835 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 3.2142 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 4.4281 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -3.4445 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -3.5090 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 3.2696 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 4.4003 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -4.6727 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -4.7372 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 5.6965 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -5.3191 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -0.6399 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2646 1.3414 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 1.9967 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1983 -1.0157 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 -1.6489 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3475 2.3754 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9627 2.1696 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8548 0.2432 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2182 0.3408 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -0.1605 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 1.8013 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -2.4661 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.4659 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.2154 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 3.2333 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 3.2805 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 5.2945 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -2.9540 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -3.0694 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -5.1259 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -5.2407 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 5.7458 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 6.5691 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 5.7682 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -6.2754 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 44572379 > 0.8 > 1 108 72 66 85 101 33 121 84 122 127 88 123 97 70 47 28 31 35 87 67 24 110 12 115 83 69 40 27 90 71 112 93 3 37 53 16 92 78 128 39 119 29 54 43 52 61 77 80 45 26 91 44 124 22 102 65 94 6 81 49 50 55 38 15 76 125 103 41 82 98 109 64 56 2 68 89 7 114 58 18 48 95 5 107 111 62 126 75 34 46 116 23 19 32 96 118 51 120 79 25 59 117 14 8 57 21 30 100 63 74 105 36 60 13 20 99 11 10 86 73 4 17 106 9 42 113 104 > 33 1 -0.23 10 0.08 12 -0.15 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 3 -0.73 38 0.37 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 53 0.15 9 0.78 > 7 > 6 1 2 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 10 11 12 13 14 15 rings 6 16 18 19 20 23 24 rings 6 17 21 22 25 26 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A81EDB00000001 > 88.1415 > 30.448 > 10411042 1 18049722914964863402 10554248 39 18270667681539801797 10595046 47 18341890836414632389 10675989 125 18342184401065755888 10721379 63 18341625784380102932 10815517 723 17336184862884781385 11386260 185 18122042240653120509 11763715 3 17762361131714110622 12107183 9 18046047510261576912 12730499 353 18335991955867021619 12788726 201 17108478173398059794 13248334 5 18410011018546012802 13590594 115 17977674099929571257 13757389 114 17182799090583286695 13785724 45 18053950554242508135 13955234 65 18408605859580637443 14150023 79 18335140929350927746 14400156 350 18335687365340004548 14790565 3 18050566545077385017 14918310 93 17487902199135823766 15021287 119 18125993881110975559 15081414 286 18338508621522972485 15198563 99 17619631285228361886 15484559 13 18341624732883658622 15878777 1 11733895247665783538 17844677 252 18338519622005096289 1813 80 18055636101130762927 19319366 153 18200027477357773085 20238998 120 18121776132699453352 21033648 144 17824808173796805909 21033648 29 17980475986038095936 21049683 271 18261403191620353758 21304303 282 17694769023816067766 2132832 1 17985830333108282745 21365058 113 18126014762614500959 22311459 1 18410293597424056170 23559900 14 18337105654088599267 23929065 36 17255382840191808594 244849 19 17968680271287474003 24771750 20 18262531402245670260 249999 5 18411418423109079003 3627633 1 17689717455086368246 376196 1 18188767395725188024 38695281 34 18194399115915949416 4017518 198 18129946793380700622 4058900 60 18266469873844192409 4516262 110 18337946909570640133 5219985 13 18121218946181238868 5385378 56 18411699898128260657 57307002 103 18410584972427439747 6058803 2 18202283585640438601 6695519 79 17911254024419897235 6697151 62 17975106796466528335 6700243 42 16980142115943709838 6898599 12 17471298821710548164 77188 2 18122062009907015478 9981440 41 18120372322222083561 > 559.51 13.59 8.62 1.03 36.68 0.78 -0.14 -6.69 -0.02 -22.14 -1.5 -0.02 0.76 0.05 > 1221.226 > 306 > 2 5 10 $$$$