6532827 -OEChem-04252405003D 40 43 0 0 0 0 0 0 0999 V2000 2.7825 2.9013 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.6757 -1.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.2324 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 1.6308 -0.6037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 1.1533 -1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.4007 -1.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -0.4791 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 0.3328 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 -0.0421 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -0.5213 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.0296 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -0.8549 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -1.3024 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 1.4947 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 -1.7473 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.7354 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 0.6795 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1946 -0.2076 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -2.1157 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 1.4119 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 1.7988 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -0.3786 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.9491 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -2.1630 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -1.6859 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -2.5766 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 2.1926 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -2.3723 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 1.6047 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 -0.8613 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 -3.0295 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 2.1006 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -0.4345 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 2.7021 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 0.3023 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 1.1859 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -2.8708 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 -2.0112 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -3.5948 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 2.7414 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 24 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 6532827 > 0.6 > 1 61 19 57 12 85 98 71 18 75 13 78 89 97 88 9 54 93 63 8 24 86 95 53 91 39 77 64 28 40 67 31 15 66 6 82 33 60 3 43 35 22 79 59 83 5 90 47 81 32 87 94 80 92 72 20 34 30 36 4 38 14 21 84 55 50 74 96 16 29 56 68 46 58 11 42 73 23 45 62 10 49 70 41 37 26 2 7 52 76 17 65 48 51 27 44 25 69 > 40 1 -0.44 10 0.03 11 0.09 12 0.18 13 0.54 14 -0.15 15 -0.18 16 0.56 17 -0.05 18 -0.15 19 -0.14 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.08 40 0.4 5 -0.45 6 -0.5 7 -0.63 8 0.03 9 -0.01 > 3 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 11 12 22 24 25 26 rings 6 4 7 11 12 16 20 rings 6 8 10 14 18 21 23 rings 6 8 9 10 13 15 19 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 0063AEDB00000001 > 76.9724 > 42.25 > 10319926 262 17775574125831734975 10692045 39 17201928024495677247 12107183 9 18195247707001334137 12236239 1 18411982485743703875 12422481 6 18268994198144120759 12596602 18 18060699520085785816 12616971 3 18408602565145392887 12633257 1 18342175540135942903 13103583 49 18413385427815105430 13402501 40 16515693212364360731 13533116 47 18333734619851288232 13726171 33 17201656659856177096 13782708 43 16226044483329272866 13785724 45 18053952745182497806 13914758 101 18187359897390246277 14341114 328 18343586252129944029 14739800 52 17701528739573168808 14849402 71 18268422611835049760 15238133 3 17489587848843959568 15250474 111 18342167920943769639 15475509 84 18199185092885916544 15537594 2 18334299760179793934 15799311 1 17895771671870554406 16110190 28 18342174453562022619 17844677 252 18114179705104442004 17857418 61 18410004451187439911 1813 80 17895485729979838814 19246450 95 17977941281212598137 19377110 9 18339916104245146552 20511986 3 18341602737712401009 20554085 129 16916785124998445123 21065198 48 18341893021487427869 21623969 137 17313105250238523610 220451 1 18409173237513355124 2303208 19 16298385764415377883 23522609 53 18191612850514985908 25147074 1 18342453793966335463 255183 451 12037744183055325257 341906 21 17060342915759199809 3633792 109 18261375751559765335 3663271 9 18341894125193796435 3737641 26 17971466296055445642 4073 2 18115314521579285706 46194498 28 15719115764725923550 5104073 3 18342173405447571555 513202 73 17749668489820977637 5758199 1 18265051509120744116 6700243 42 13985223216118058275 7064713 232 18060131033677329262 7918774 8 16226054374860319063 86090 222 16588319236718207707 9981440 41 17988655073576487119 > 497.54 17.69 2.61 1.52 0.46 0.05 -0.11 -1.4 -8.6 -1.78 0.22 1.03 -0.12 -4.18 > 1106.398 > 261.7 > 2 5 10 $$$$