59444416 -OEChem-12282220043D 50 52 0 1 0 0 0 0 0999 V2000 -0.7391 -2.3393 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 2.3220 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 2.3673 0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 2.0977 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -0.7708 0.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7976 0.3796 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1333 -2.1400 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -0.4749 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 0.0608 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 0.8089 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 1.7113 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 1.9084 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -1.2643 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -2.3334 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2913 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 1.0464 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -1.5745 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 3.2418 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.5762 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 0.7331 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -0.9450 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 1.7734 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -1.1667 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 -1.5745 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -0.7706 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 0.4238 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -1.2913 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 -0.3615 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 0.5724 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 1.1615 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 2.5809 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -2.2421 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -1.6192 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -3.3253 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -3.1890 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -3.3429 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -4.2563 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -2.6059 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 3.6150 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 3.9946 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 3.1510 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 -1.8678 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -0.2058 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 2.9006 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -0.2486 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -1.9441 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -2.5097 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 -0.8018 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -1.7242 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 3.0640 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 22 1 0 0 0 0 3 50 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 15 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 13 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 59444416 > 0.6 > 1 3 2 > 22 1 -0.36 10 0.14 11 -0.29 12 -0.28 13 0.08 16 0.08 17 -0.15 18 0.14 19 -0.14 2 -0.53 20 0.09 21 0.14 22 0.63 3 -0.65 31 0.15 38 0.15 4 -0.57 44 0.45 50 0.5 6 0.28 7 0.28 9 -0.14 > 3.8 > 10 1 1 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 3 7 14 15 hydrophobe 6 1 5 6 7 9 13 rings 6 5 6 8 10 11 12 rings 6 9 13 16 17 19 20 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 13 > 038B0CC000000001 > 76.6809 > 50.85 > 10062212 137 18411130372569404774 10493431 412 18197777700504995209 10616163 171 18267877248764324759 10967382 1 18410300194266911061 1100329 8 18410010996875744280 11405975 8 18409448107062512106 11578080 2 17345749844924747651 12107183 9 18192991526531763416 12173636 292 18342741849101890831 12403259 118 18337114445617667865 12403260 363 18411974754712952271 12422481 6 17905597809877930914 12553582 1 17968924302692136586 12633257 1 18335981969872801454 12788726 201 18270123547178811467 13004483 165 17985534792277675367 13140716 1 18409444795726979834 13540713 5 18334860558407243436 13583140 156 16128076936865101318 14081887 123 18057033825343783873 14178342 30 18338512070640654872 14420673 8 18266457603835200074 14739800 52 18128811023038339936 14790565 3 18193576488129903052 14955137 171 18190748540175832482 15196674 1 18336829800648987991 15209289 33 17822009774827744554 15209294 21 18129373804748746107 15238133 3 17988087681851363816 15420108 30 17910101418374238611 15442244 35 18408885157077331574 16110190 28 18336259047388758642 16945 1 18263924332589951103 17492 89 18337674238480560666 17818456 19 18341612590451650744 17980427 23 18201139023858140772 1813 80 17241614918792162838 19078846 21 18408604743311126790 19591789 44 18265624186441153509 20510252 161 18127139782221456235 20691752 17 17386000715518830774 20739085 24 18040724657947642212 21033648 29 17416945306442044962 21267235 1 18409177605516518679 21501502 16 18336828692642202350 21524375 3 18270402681519275391 21731228 192 18198636432340364265 21781055 127 17558855908614815072 21859007 373 17824805768330731989 2334 1 18336264664662493886 23558518 356 18262240035537640562 23559900 14 18059868272421623660 23598288 3 18271806869110399159 25147074 1 18335701680518067838 3117164 225 18339353085661776696 312423 11 18261111928255068878 335352 9 18337108973317370166 350125 39 18409168804996225109 4409770 3 17319273334888390924 474 4 17750524051327014476 5104073 3 18337677506934030915 56633871 153 18191857930128682298 58807428 26 18121223082529806523 7064713 232 18270399373740804281 7097593 13 18189607263969870882 7832392 63 18410863178216197332 9709674 26 18272098188152113311 9862522 239 18119517739921311685 9981440 41 17541095802687922536 > 470.43 9.5 3.58 1.23 6.63 0.12 -0.07 0.81 4.13 -2.34 0.04 0.59 0.01 -2.44 > 1006.714 > 260.9 > 2 5 10 $$$$