68302207 -OEChem-04252406163D 73 76 0 0 0 0 0 0 0999 V2000 2.9983 -0.5376 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 1.3851 -0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 0.9496 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.8198 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -0.2734 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -0.4034 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 0.1159 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 1.2826 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -2.1277 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.3745 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -0.9231 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 0.2270 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 0.5765 2.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 2.1288 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -0.6675 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -1.8449 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -1.5530 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 -1.7838 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -1.6235 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 0.6895 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -1.5725 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 1.4767 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -3.3159 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.4702 2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 2.2889 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 0.4726 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 0.1040 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 2.3850 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 2.6355 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -2.4519 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 1.4843 -1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 1.2679 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 2.5238 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -0.5597 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 0.2998 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 1.4139 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -0.2703 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 1.8949 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 2.3993 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 3.0210 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 0.2069 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -2.7306 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 -1.7679 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -0.9425 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 -2.5427 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -1.2585 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 -2.2947 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -2.5655 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -1.9448 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -1.3913 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -2.5119 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 0.3307 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 1.0081 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 1.5833 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -2.2591 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -1.1020 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -3.8853 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -3.0499 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -4.0343 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -1.6475 2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -2.6758 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -3.3583 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 2.9868 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.1529 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 -0.8642 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6232 3.1659 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 3.6071 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -2.1324 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -2.5468 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -3.4641 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 1.5848 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8402 1.2029 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 3.4175 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 7 2 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 3 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 10 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 26 2 0 0 0 0 11 34 1 0 0 0 0 12 22 1 0 0 0 0 12 27 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 3 0 0 0 15 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 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 30 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 29 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 26 31 1 0 0 0 0 26 64 1 0 0 0 0 27 32 1 0 0 0 0 27 65 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > 68302207 > 0.8 > 5 4 14 13 16 31 17 23 22 3 7 26 30 21 12 11 6 34 24 32 9 37 28 2 35 15 25 33 36 20 29 19 27 18 1 10 8 > 35 1 -0.57 10 0.1 11 -0.29 12 -0.14 15 -0.29 16 -0.29 2 -0.63 21 0.37 22 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.15 4 0.2 41 0.15 42 0.15 5 -0.04 6 0.2 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.33 71 0.15 72 0.15 73 0.15 8 -0.14 9 0.28 > 5.6 > 10 1 1 cation 1 2 acceptor 3 3 13 14 hydrophobe 3 4 17 18 hydrophobe 3 6 19 20 hydrophobe 3 9 23 24 hydrophobe 5 1 3 5 8 10 rings 5 2 4 7 12 22 rings 6 12 22 27 29 32 33 rings 6 8 10 25 26 28 31 rings > 33 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0412357F00000005 > 147.3145 > 50.927 > 10674148 151 18410302415493439052 10721379 63 17632015256955248902 11070050 100 17894630327176764050 11135609 201 18114461257580597532 11578080 2 18041580125813971102 11720765 8 17274545305144746326 11991303 11 16128644276860539421 12166972 35 9655571907481518031 12422481 6 16370996382716512423 12596602 18 18336272254360335785 12633046 712 14332560215142712759 13617811 41 17198791363246406135 14341114 328 18187079564020066489 14840074 17 17167867486650137693 14849402 71 18041559131834350754 15001296 14 17775557655091416105 15163728 17 18260832639627806138 15183329 4 16415490345485309856 15210252 30 18339927112600533320 15297060 5 18261121802532367712 16992828 155 15465745743418802944 17349148 13 9078834138419459645 19315092 285 10881398746913589684 19377110 9 17095525106279075349 19438510 23 17970632011991459564 1979834 28 16878231865913460639 20626108 58 9943802300733756546 20775438 99 11526218297316098229 21033648 29 17846492668667464408 21458453 9 15141819468815231761 21623969 137 14490190531148535644 21716022 299 16886121772450894450 21756936 100 18338230578372999826 22149856 69 14346368823295716769 22393880 68 17203324580830839390 23559900 14 17630884889929069087 3004659 81 14261360163081316340 3729539 64 15626237783632708773 376196 1 15837857656258986330 38570 142 18336839627586726800 392239 28 16950840422566606732 394071 54 17749398065647485341 4098825 35 18342182150586594062 469060 322 14491590317020120902 508180 173 17988649648631704232 5252454 2 18409437085849207333 57527293 21 16950558891866383547 5776283 40 18128826433486765328 6523845 18 16950287269882441374 7808743 9 18115027532059758410 960060 61 13326850067352029136 > 669.16 15.46 3.2 2.46 10.38 0.49 0.28 -12.31 -0.83 -0.56 0.76 -2.32 0.58 -1.14 > 1446.645 > 369.3 > 2 5 10 $$$$