54713982 -OEChem-03282418583D 34 35 0 0 0 0 0 0 0999 V2000 -3.6024 0.7142 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 3.1413 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 3.0771 -0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 0.7514 -0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -4.1575 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 0.7467 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.4993 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -0.4985 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -0.5004 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 0.5210 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 1.9777 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 0.7781 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -1.7284 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 1.9390 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -1.7238 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -2.9354 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 0.3317 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -2.9335 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 0.0261 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.7209 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 1.2755 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -0.4523 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 1.4749 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -0.2730 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.7843 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -1.7558 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -0.6278 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.3490 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 1.1296 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -3.8652 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 1.6254 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -5.0323 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -4.1602 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 3.8507 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 54713982 > 0.6 > 1 7 8 6 3 5 2 4 > 22 1 -0.53 11 0.62 12 0.05 13 -0.15 14 0.09 15 -0.15 16 0.1 18 -0.15 2 -0.53 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.45 32 0.4 33 0.4 34 0.45 4 -0.48 5 -0.9 6 0.3 8 0.12 9 0.03 > 3 > 8 1 1 donor 1 17 hydrophobe 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 6 4 8 9 11 12 14 rings 6 8 9 13 15 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 0342DE7E00000001 > 51.0065 > 40.622 > 10319926 262 18198321001953845816 10967382 1 18265906765235158023 1100329 8 18049723220007690219 11357001 24 18336825411187097874 11680986 33 17831870040465594037 12507560 14 17980484777967473455 12553582 1 17906463473584754582 13140716 1 18267315415945706961 14420673 8 18193269686480303210 14790565 3 18122098431320285341 15006816 218 18123468272452236742 15042514 8 18336832003751121506 15230672 131 18120656835044483982 16110190 28 17757525501746581082 16945 1 18337971042395283285 17804303 29 18341618178378260352 193761 8 17905335030967114551 19591789 44 18194694674048394710 20028762 73 17985840448163232335 20510252 161 18272092694899250784 21650355 55 18267295624609591832 22182313 1 17972611983002870493 23184049 29 17906454685859666022 2334 1 18193289489909203765 23402539 116 18200023079432601151 23557571 272 18128270076418263788 23598294 1 18336260241067770626 23728640 28 18410007775687500986 257057 1 17619624022190743766 2748010 2 18047770199714861261 3071541 12 17691689982724562005 352729 6 18337687402575538557 43471831 8 18264773164309535258 5706482 22 18411131420398577978 58807428 26 18410863122471501386 7364860 26 17691407412562761509 81228 2 18268999858826510046 > 342.86 5.86 4.22 0.8 9.4 1.77 -0.05 -0.8 -2.27 -2.94 0.4 0.4 -0.02 -0.27 > 726.445 > 191.8 > 2 5 10 $$$$