124499 -OEChem-05092423003D 48 51 0 1 0 0 0 0 0999 V2000 3.7699 -2.4193 -2.5730 I 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 2.9562 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 0.9127 -0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 1.4973 -0.8325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7037 0.6017 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 0.2550 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 1.9408 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 2.2721 0.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7453 -0.4123 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 1.3364 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.4068 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 1.3657 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.3960 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 0.0718 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 -0.0397 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -1.6146 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.7066 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 -0.1047 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -0.5629 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -2.3734 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 -1.9204 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2791 -0.6947 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 -1.1530 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -1.2189 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 2.2035 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 1.3615 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -0.5691 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 0.9678 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 2.7496 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 2.3852 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 3.0888 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.8641 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -1.2345 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 0.6637 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 2.1288 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 0.9210 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -0.2158 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 1.1080 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 1.9088 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 2.3067 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -0.3671 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.2978 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -0.5637 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 -3.3190 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -2.5103 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 -0.7471 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -1.5677 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 -1.6800 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 124499 > 0.8 > 1 7 5 8 4 9 3 6 2 > 31 1 -0.08 11 0.14 12 0.14 13 -0.14 14 -0.14 15 -0.14 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 4 0.27 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 6 0.27 7 0.27 8 0.28 > 4 > 8 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 6 13 14 16 17 20 21 rings 6 15 18 19 22 23 24 rings 6 3 5 6 7 9 10 rings 6 4 8 11 12 13 14 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001E65300000001 > 67.943 > 40.617 > 10076449 9 17417543393918690318 10498660 4 7853560331856068014 10670039 82 9871479758791002146 10692045 39 14261076424430092174 10928967 22 17968104109577352267 11595378 159 16559040372110745459 11796584 16 18113339721834982507 12422481 6 17631744759835422937 12596602 18 16415192382525185027 12616971 3 17917708024678141629 12633257 1 17060040571610244594 12644460 14 18200880681238111252 12661589 4 17969799638322932947 12769317 202 9079106757131823646 12892183 10 16987990575733414656 12969540 114 8574709096703587065 13533116 47 18409728495549588457 13782708 43 18041000700566462659 13914758 101 18271520915532162213 13955234 65 18338233894362585464 13965767 371 14548725184869273184 14211702 104 18191306186135481915 14251740 57 18272940435554918551 14251751 18 17458053850732138666 14251764 30 18127704729488307414 14341114 328 15841259419879503923 14347424 109 18411984663572224609 14528608 73 11818995188729576987 14848178 5 18187079525281224891 14848178 96 8862651426299420622 14910302 57 17022893575977680383 15183329 4 16587735422667969847 15238133 3 14907897202164368346 15664445 248 16588598628841410436 17349148 13 18059581308428956397 17844677 252 18040434404400897093 1813 80 18335987463236382212 19377110 9 14907886194416357301 193927 3 18408891702538866891 1979834 28 17775282746745017502 20028762 73 18272645757986501015 20645477 70 18334855043231658133 21033650 10 15357970097772137269 21315764 119 16516237428203374471 21344244 78 18059845173481130632 21421861 104 18272931648193917812 21792934 111 17346045468541654067 21968339 14 14346087438328216502 2215653 11 17676479554395190335 23559900 14 17675925426040747189 239999 70 18113620139928049904 25122255 55 18187087261044917139 25222932 49 17979925126691185119 3004659 81 16153422827110283130 3117164 225 17344645729387318545 312423 11 18410304592071413569 312425 54 16988849354524027143 341906 21 14764349366314800995 3472631 163 10159398938617747962 34797466 226 17023473070324461309 3680242 22 16128667344692119867 376196 1 12687103668186034870 44317340 157 11025798691553213465 465052 167 18408323280581164102 5104073 3 18413674604354292233 57359948 33 16515957138262864551 7808743 9 11455302052292555226 7970288 3 18116428150855105018 8509985 295 16917348151633413515 86090 222 18339093604992152959 8863177 126 18114467850482036771 8988823 20 18339354270914747589 960060 61 15502380014829833079 9841814 1 18409449176751948748 > 494.99 13.94 2.63 2.01 20.11 0.22 -0.46 -8.62 -4.64 -4.04 0.81 -1.62 -0.87 0.84 > 1045.435 > 282 > 2 5 10 $$$$