60190183 -OEChem-04182408013D 73 77 0 1 0 0 0 0 0999 V2000 -3.5859 -3.2410 1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 3.3257 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -3.1616 0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 3.6868 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -2.1595 0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 1.8466 -0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -0.5142 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -4.2934 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 0.3673 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 1.5449 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 0.4103 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.9639 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.3671 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 2.5334 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 0.6785 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -0.8070 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -2.1949 0.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4440 1.4171 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 1.5588 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 2.3298 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 0.8332 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -2.7833 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.4756 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 0.4843 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -3.2021 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 2.2365 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 0.7483 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 2.8074 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 1.5659 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 3.5535 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 2.9399 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -5.4444 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 -6.7097 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -5.2351 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0983 2.9993 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.1517 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 2.0883 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 1.2033 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -0.5194 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -1.0798 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -0.9343 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 3.2867 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 3.0700 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 0.8529 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -0.1881 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -2.7893 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 1.1150 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -1.1893 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 -2.0510 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -3.6448 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 2.1593 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 3.5343 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 0.5415 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 -0.5238 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 2.8114 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 2.5154 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 0.1780 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.4608 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 3.3144 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 1.0285 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 4.6241 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -4.3129 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -3.6148 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -5.5589 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -7.5911 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -6.8607 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -6.6520 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -6.0937 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -4.3441 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -5.0977 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8685 3.7449 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 2.5574 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1216 2.2645 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 63 1 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 21 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 60190183 > 1 > 1 48 40 8 50 21 34 14 18 25 24 42 35 6 17 44 11 45 43 13 28 22 49 4 30 23 46 16 52 7 10 9 27 20 19 29 36 33 37 51 26 5 31 47 2 3 15 32 12 41 39 38 > 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.69 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 32 33 34 hydrophobe 5 19 23 24 26 27 rings 5 7 13 16 18 21 rings 6 18 21 28 29 30 31 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966DE700000001 > 89.6709 > 71.223 > 10165383 225 18335137558139912117 10290309 65 18341630230394544990 10411042 1 17685220865046449211 10483366 6 18053370278940193639 10675989 125 18049444733990561888 10864689 126 18267596715472720302 10940486 97 18118128198190910492 11297010 23 18265882575879614805 11513181 2 18343018883394576502 11763715 3 17326906578035956236 12107183 9 18042113281515924640 12788726 201 17537742244482459044 13540713 4 18043265548395321609 13690498 29 17763202619371246324 13692114 37 18339060662623478545 13757389 114 18192160501847276316 140371 6 17980482256731928842 14659021 117 17910096238511836796 14713325 29 18187933944647409379 14955137 171 17186464347386973521 15230672 131 18334577933117989802 15361156 5 17685224163834292784 15439362 3 18193275187415186317 15664445 248 17760644772319264378 15927050 60 18408880720750934147 19311894 1 17763736998633528575 20554085 129 18199450130674223160 21033648 29 18341883147807020968 21133410 171 17043674496573774898 21133665 82 18335423461928836322 21703447 108 17262991963330222112 21796203 349 16253956397876566096 21987440 362 18115866291865269796 23559900 14 18196363719750796154 23569943 247 14547086874454503428 24771750 20 18264496091763967886 25019877 29 18410862079052742989 255183 313 17981910810368419683 3298306 158 18341896290411311692 3380486 145 17471862875253461563 3411729 13 18114740413095412792 38695281 34 18411134715023680746 4017518 198 18342461401345706870 4073 2 18114746040468246464 4409770 3 18265895941616729235 5080951 261 17344909839917285710 5085150 59 18340194225158211368 5265222 85 18191881235032342564 54076057 127 18267593404026431065 59755656 520 18187638103058600885 6636735 143 17914589861689952040 6669772 16 18340488850902769797 6700243 42 17404912439928686780 9981440 41 18408609171010829259 > 676.88 13.51 8.25 1.3 9.75 16.98 0.03 -21.89 2.41 -2.38 3.25 -0.26 1.24 2.62 > 1450.417 > 373.3 > 2 5 10 $$$$