53477694 -OEChem-03232312353D 68 71 0 1 0 0 0 0 0999 V2000 -0.4750 1.6730 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -0.2208 2.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 -0.9731 2.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4137 -0.8528 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 0.4908 -0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3346 -0.8130 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1463 -0.8814 -0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8937 0.3357 0.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4372 0.3063 -0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4670 0.1793 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3184 1.6904 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1965 1.6831 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -1.0649 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2712 -1.9170 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -2.2125 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -1.3008 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -2.2566 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.4289 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.6893 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 1.0944 -0.7132 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5181 -1.1810 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 0.5141 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 1.3306 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.0429 0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9684 0.4600 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 2.4243 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 0.0482 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6886 -0.6319 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.8556 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -0.8323 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.2215 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 0.2064 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 2.6379 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 2.4829 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 1.9328 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -1.1308 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -2.1958 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -2.8221 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -2.3789 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -3.0456 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -1.4136 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 -1.8505 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -3.1946 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -2.2798 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 1.3958 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 2.4168 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 0.6589 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -0.0697 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.6679 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 1.3156 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -2.1378 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.1963 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 1.5200 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 0.4052 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.1963 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 2.1021 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 1.5600 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -0.1039 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 2.4736 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -0.3994 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 1.1779 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 3.0690 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 2.9875 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 2.2866 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 0.4926 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4012 0.9369 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -0.6403 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8951 -1.4119 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > 53477694 > 0.8 > 1 22 4 13 14 16 8 7 19 21 10 5 11 17 12 2 9 3 15 18 23 20 6 > 11 1 -0.68 11 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 59 0.4 65 0.4 68 0.5 > 6.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > 28 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 0330013E00000001 > 95.7276 > 61.042 > 10 15 18335136522846091216 10693767 8 11602804818556639376 11578080 2 16986857176502690650 11646440 116 18202284705741024176 11963148 33 18113334245441366963 12035758 1 18413103983061213587 12236239 1 13840266965986248534 12403814 3 17894623734359708156 12516196 113 18273214201175738705 12596602 18 17703795786588852371 12788726 201 17131553830062244840 12916748 109 18272937106738687356 13073987 5 18341895134664318785 13140716 1 18196932386342773752 13533116 47 17632297831311523982 13782708 43 17313104142105403587 14251764 18 17775282794337251967 14341114 176 18411705383022588693 14849402 71 17703506726573732065 14856354 85 15769771390978407605 15048467 5 14333407856623528072 15131766 46 13972527314993159818 15196674 1 18341047402519594300 17349148 13 18259977168363009406 17492 89 18122062001159351474 1813 80 17240487983048771773 18335252 114 8646492882292367291 19377110 9 18202283585139350273 21130935 74 18059580157336315599 21267235 1 18340211804206334470 21424621 283 14836135342647852219 21521239 73 11674881121371049969 21623969 137 18409171004315159203 21637258 2 16225765229177629803 21781051 124 18188228562414741730 21792934 111 18341044112970336385 22149856 69 18269011833764836267 23559900 14 18273209773829321702 23576562 1 9654988075397149755 29717793 49 12251903685382810066 3178227 256 18338527417117498771 335352 9 18413384329310942542 3383291 50 18334295370650131323 34797466 226 17489873756543632076 34934 24 18202556289771841046 350125 39 18340486754974657117 3545911 37 18341892974786223502 3680242 22 18338228246865083154 4093350 32 16630530609833444158 4340502 62 18412265034235716702 465052 167 17676210194761332565 5104073 3 18266742381319157217 59682541 35 18411136986776362435 59755656 215 18341051814353353958 > 552.75 16.31 2.13 1.42 11.99 0.1 0.11 2.32 7.91 -0.33 -0.06 0.15 -0.08 0.7 > 1158.21 > 309 > 2 5 10 $$$$