44257085 -OEChem-04182421263D 56 59 0 1 0 0 0 0 0999 V2000 3.3584 -0.6484 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 0.7493 1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 -1.1487 1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6626 -1.7665 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -1.2447 2.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 0.3571 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 2.3404 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -1.4885 -2.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 3.9877 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 -3.1305 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 -2.8959 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 -0.5503 0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6208 -1.5490 -0.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9419 -0.1224 1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3822 -1.0087 -1.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7750 0.3765 0.6528 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7928 -2.0470 -2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 1.6931 -1.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1767 1.0151 0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9765 2.7399 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 2.2049 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 1.0686 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 1.2318 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.5765 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -0.0328 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 2.8630 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 2.3771 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 -1.1141 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 0.0845 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -2.0780 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -0.8794 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 -1.9607 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 0.3275 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 -2.5163 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2641 0.6341 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -0.1172 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 1.2530 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 0.9615 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -2.9369 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -2.3400 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 1.7720 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 3.6369 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 3.0494 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.4991 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 -0.9171 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 -1.8514 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 -0.3167 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 2.9048 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 2.7709 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -2.1671 -3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 -1.2170 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 0.9208 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 4.3000 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1258 -0.7757 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 -3.0461 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 -2.6511 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 4 13 1 0 0 0 0 4 45 1 0 0 0 0 5 14 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 18 1 0 0 0 0 7 49 1 0 0 0 0 8 17 1 0 0 0 0 8 50 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 32 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 M END > 44257085 > 1.2 > 1 102 69 51 8 20 113 84 82 36 26 25 71 63 108 55 12 117 105 64 96 78 2 5 109 56 31 38 85 3 32 59 60 58 49 90 110 48 65 91 30 93 76 87 67 14 61 44 37 107 29 99 52 79 4 33 83 106 54 94 89 73 7 46 111 40 75 19 74 42 9 77 115 57 6 98 53 18 100 10 70 16 15 86 11 116 62 68 17 50 92 22 103 13 104 34 72 80 66 101 35 114 27 21 23 41 39 95 24 112 88 47 28 97 81 43 45 > 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.42 2 -0.36 20 0.14 21 -0.14 22 0.08 23 0.08 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.45 54 0.15 55 0.45 56 0.45 6 -0.36 7 -0.68 8 -0.68 9 -0.53 > 6 > 20 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 23 24 26 27 rings 6 25 28 29 30 31 32 rings 6 6 18 19 20 21 22 rings > 32 > 5 > 2 > 0 > 0 > 0 > 1 > 13 > 02A34F3D00000001 > 103.729 > 101.61 > 10 15 13614239325993799955 10050765 1 18261108612841750517 10622 236 17170374244470912154 10669705 251 18200601418333738183 10981352 41 18201154459870791607 11135609 12 18343584057871232285 11796584 16 18339634530157354768 12128747 34 16772965670631605793 12166972 35 17095527288201440452 12422481 6 17846500365649785935 12623949 98 18272092742133503740 12633257 1 13038898919798323665 13402501 40 18202567259118776086 13540713 4 18189312702418265389 13583140 156 16343414021016084905 13690498 29 18040716952992747069 13757389 114 17824259290115162813 13782708 43 18271238331820964818 14117953 113 18409438203696232663 14251751 18 18412830174490291549 14347332 77 18333450950135940949 14556957 393 16443068266379497863 14767858 380 17312824866294165754 15183329 4 14634865336203706006 15352257 5 18060142037199067951 15510800 12 18342734105212812655 1813 80 18335145297280037253 19246450 95 14475847256072135114 19301679 30 18341623659262744091 19841028 212 18119810464246221659 21585482 310 18336274547625659883 21623969 137 17632294558351096542 21968339 14 13262390077598887048 2260408 40 17489317368851813496 23522609 53 18118154465625699969 25222932 49 18336253596885641730 2748736 6 10447928369168703691 2838139 119 11241965992718898441 312425 54 17561092384365015867 3178227 256 17131827665299606866 3388396 114 16516837860019826420 6009941 240 17702951301329017281 6058803 2 17099173110299484976 6700243 42 18122084030251965460 7970288 3 18261385676564671499 86090 222 17917443003468804894 > 593.98 18.49 3.57 1.84 0.49 1.37 0.37 -18.74 -3.32 2.96 1.88 -1.9 -0.65 1.53 > 1290.821 > 319.4 > 2 5 10 $$$$