78190881 -OEChem-03252306243D 63 66 0 1 0 0 0 0 0999 V2000 5.5707 -1.4795 -0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -1.7110 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 2.0794 1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.9148 1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 2.1178 -0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -0.7167 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 0.1324 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.2264 -0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2975 1.0742 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.3414 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 0.8232 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 0.2210 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 -0.8660 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.8848 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -0.9850 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -0.9871 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -1.5333 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 0.3887 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8278 -1.7470 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 0.1245 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 0.0141 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 1.3402 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 0.5909 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 1.9168 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 1.5421 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 0.1907 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 3.2560 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 -1.1658 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -1.4691 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3255 -0.3870 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 -2.8492 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 0.7041 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -0.5343 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -0.9536 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 1.9113 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 1.4834 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 1.2086 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.6715 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -1.7245 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -0.3268 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -2.4773 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0148 -2.3955 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -2.4078 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7693 -1.2641 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -0.5188 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 0.7040 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 0.8171 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 1.6448 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 2.6560 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 0.1955 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 0.9636 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 4.0893 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 3.1590 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 3.4815 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -1.0085 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -2.0001 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 2.7495 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2694 0.0854 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2373 0.3781 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3322 -0.8062 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9912 -3.5958 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 -2.8876 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5844 -3.1353 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 55 1 0 0 0 0 5 25 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 78190881 > 0.8 > 1 101 71 120 146 135 23 77 75 69 107 59 143 96 128 45 34 3 80 82 83 57 129 142 6 93 85 70 50 144 32 18 109 73 108 55 37 67 126 47 105 138 131 25 133 136 49 16 81 89 95 64 134 130 72 132 51 26 111 90 35 31 17 22 91 137 68 123 112 104 43 110 41 19 106 114 44 63 118 116 124 121 9 100 119 127 87 13 27 139 102 58 115 84 53 98 56 10 65 140 54 76 40 99 117 79 113 141 11 24 2 88 122 8 66 36 46 4 28 21 15 20 125 145 48 38 97 7 33 94 62 5 92 30 103 42 86 52 60 78 14 12 29 74 61 39 > 34 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 0.08 14 0.08 15 0.08 16 0.28 17 -0.15 18 -0.14 2 -0.36 21 0.08 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.28 27 0.28 28 -0.29 29 -0.28 3 -0.36 30 0.14 31 0.14 4 -0.53 41 0.15 48 0.15 49 0.15 5 -0.53 55 0.45 56 0.15 57 0.45 6 0.28 8 0.14 9 0.14 > 5.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 29 30 31 hydrophobe 3 6 19 20 hydrophobe 6 1 6 7 9 10 13 rings 6 10 12 13 14 15 17 rings 6 18 21 22 23 24 25 rings 6 2 8 11 12 15 16 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 04A9192100000001 > 107.905 > 55.879 > 10 15 18411697712221580106 10162869 55 17703781544930634967 10319926 262 18113890563611159945 11135926 11 16917064426115088623 11315181 36 16009040492516787769 11456790 92 17060051511578315538 11646440 116 17632576046249600264 11724838 91 17704070724525059327 12107698 1 18260268564076357521 12166972 35 18273496801165356280 12236239 1 16128650838905642332 12616971 3 16845569833697088097 13383668 1 18187637008285389675 13782708 43 18335143098494041755 14068700 675 17240485832129824157 14294032 229 16371555970755196389 14849402 71 17346029099477674128 15183329 4 17275099505996695212 15188451 53 17530961397745023327 15336146 87 16443058422029943724 15419008 47 18334572439064307253 15461852 350 17603302644571857991 1577012 14 15864067629035817720 18608769 82 18408322185607038183 19611394 137 18411139182132521377 20105231 36 18343306925861553190 21033648 29 18340469098185242416 21130935 74 18339362955080573274 21267235 1 18202568346330434038 21623969 137 18202567263038846095 21781051 124 18340780307679271630 21792961 116 18265330613332899846 22224240 67 18060139847124482199 23559900 14 17967251992086206677 23569943 247 16557074333868229374 23576562 1 11242555361465090099 24771750 20 18195536007335712892 3178227 256 18202566176697002114 335352 9 18060129926503753172 4093350 32 15123519064734050454 4325135 7 18060420227411754215 4516262 110 10230940828761795643 4625314 4 18410011070422970653 504579 68 15574433219701094463 5104073 3 18269275669168528187 5969126 39 18040711477331054717 59755656 520 17060334141410332311 9953998 17 18272093786791316467 > 608.62 23.49 2.39 1.31 9.47 0.63 0.13 -10.56 -4.92 1.32 0.15 0 0.17 2.17 > 1314.483 > 334.1 > 2 5 10 $$$$