60167910 -OEChem-04262411123D 55 58 0 0 0 0 0 0 0999 V2000 1.4104 -3.1432 0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 -0.8986 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -0.1921 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -3.8041 -1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4329 -0.0459 -0.8268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 1.8699 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 2.2663 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 1.3681 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 2.6928 -2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 1.9512 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 3.5685 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 0.0186 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 1.7720 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -3.0325 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 3.9725 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.2581 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.1525 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.0743 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -2.4992 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -0.8090 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -1.0956 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -2.6959 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -0.3712 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 -1.9714 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -1.4675 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -0.0574 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.3199 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.6875 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 2.0152 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 1.2924 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 0.8274 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 2.6244 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 2.3180 -3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 3.7521 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 1.5654 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 1.3525 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 2.9789 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 4.2877 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.0847 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -2.6007 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 -4.0396 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 4.9863 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 3.3889 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -3.9050 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.7448 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -3.5995 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.5135 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 -2.3346 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -1.6322 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -4.0017 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -4.5649 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 1.8933 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -1.7611 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 3.0898 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 1.7880 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 1 44 1 0 0 0 0 2 12 1 0 0 0 0 2 17 2 0 0 0 0 3 12 2 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 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 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 25 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 23 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 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 60167910 > 0.8 > 1 6 60 86 94 62 39 31 59 29 121 55 72 22 50 84 41 100 15 104 107 69 61 101 115 24 51 123 26 74 58 37 32 114 96 25 48 46 103 78 17 116 105 110 125 4 52 122 112 70 56 99 38 76 12 16 57 30 49 67 19 124 109 98 5 117 90 126 111 18 118 35 95 14 11 82 28 21 9 10 23 79 108 81 27 93 106 64 92 113 77 2 68 34 65 88 54 36 33 43 73 80 66 3 97 75 42 71 45 53 63 119 20 8 89 40 47 120 91 44 87 7 102 13 85 83 > 41 1 -0.87 11 -0.15 12 0.62 13 -0.15 14 0.51 15 -0.15 16 -0.14 17 0.41 18 -0.15 19 0.1 2 -0.62 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 0.16 38 0.15 39 0.15 4 -0.9 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 6 0.14 7 -0.14 > 6 > 11 1 1 donor 1 4 cation 1 4 donor 1 5 acceptor 3 1 2 17 cation 3 2 3 12 cation 3 6 9 10 hydrophobe 6 16 20 21 22 23 24 rings 6 2 3 12 17 19 25 rings 6 5 26 27 28 29 30 rings 6 7 8 11 13 15 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039616E600000001 > 115.8956 > 55.97 > 10439779 11 18338224995010435202 10675989 125 18341891926709598857 10764073 3 18265873896594500520 11370993 70 18124588940650952992 11421498 54 12396300352777947382 11582403 64 16699204104449275056 12156800 1 15386044245991468102 12166972 35 17917430874448953283 12633257 1 17024012942738118741 12788726 201 18049739425494505786 12925494 130 18335981949300779313 13402501 40 18260547796910919028 13533116 47 18342176674640714405 13965767 371 18043787965967137856 14068700 675 17845653616946843266 14114206 34 17483442738212393152 14468879 13 18117841225296630883 15210252 30 17749688293898998270 15420108 30 18055612148989352530 16988056 13 18412825763875779132 17093844 170 18333733528977035140 18681886 176 18200302204872959387 20567600 299 18341898519261928826 20715895 44 18339629127336085321 20775438 99 18127388229021707807 21860390 5 18341336608506347742 21987440 362 18046915054795000204 23559900 14 18343581866957844145 376196 1 18196644327360637970 437815 12 18129389189780724910 44317340 157 18343021108445506963 474 4 18113337527080288027 508180 173 18267594511051320667 508706 21 17676764280736043157 513532 50 18341602699189610010 53794403 172 18041852834292711965 550186 83 16660638548809626004 6443956 14 18410579452945752740 77296 10 18271802471686068799 9981440 41 17838045267208374826 > 592.48 11.31 5.12 1.86 19.8 0.04 0.22 3.18 2.43 -5.51 -0.3 -1.72 1.1 2.16 > 1299.915 > 314.4 > 2 5 10 $$$$