137455362 -OEChem-10171914143D 80 83 0 1 0 0 0 0 0999 V2000 -8.1556 -1.6293 0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 1.1551 -0.6393 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7928 1.5822 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2885 1.3047 0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5951 -0.1690 -0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2956 0.3759 0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 0.2618 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 -0.3396 -0.4752 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1778 0.9140 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -0.7775 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 0.8503 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 1.7442 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 0.5104 -0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5786 2.4211 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 0.4239 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -1.8559 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 1.3319 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 0.2037 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 0.1051 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 0.1001 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 -2.1571 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7691 -1.3959 0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7081 -0.3426 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.1161 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -0.3854 0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7724 -0.2232 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 -1.8310 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 1.2307 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9969 -1.1365 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 -2.3878 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 2.6664 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 1.9322 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -0.7427 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -0.6937 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.2602 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 0.8887 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.0968 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 1.4906 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -1.3883 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 -1.4826 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 1.8447 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.1601 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 2.8358 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 1.3260 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.5492 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 3.0691 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 2.1829 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 3.0136 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 -2.2807 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -2.4035 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 1.8225 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -0.3336 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 1.2662 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 0.1068 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0803 0.6064 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9183 0.5056 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 0.7617 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -0.9056 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 -1.9160 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1205 -3.2346 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 -1.7584 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -1.4021 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -0.0082 -2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.2542 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 1.1427 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -0.5108 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 0.2550 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 -2.5884 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 -0.4874 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -1.8577 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -2.5088 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 1.5473 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 -2.1922 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0113 -1.0047 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 1.9119 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1214 1.3479 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -0.9144 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 -2.5581 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 -3.3501 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2853 -1.7082 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 137455362 > 1 > 1 174 124 159 127 26 77 100 183 171 91 184 103 139 143 76 123 52 23 47 27 61 108 7 30 154 21 137 107 164 34 146 62 111 64 131 97 117 15 60 81 88 110 39 130 70 90 116 95 36 185 65 114 169 200 84 155 75 17 109 41 113 25 134 160 142 20 69 163 102 188 162 161 128 125 157 165 31 138 55 9 40 105 136 202 122 98 4 181 66 53 145 135 196 178 195 120 54 3 175 74 83 147 104 29 173 112 182 118 148 92 51 57 24 19 86 197 101 179 79 180 168 99 63 59 48 170 71 190 73 93 193 68 140 153 2 5 96 32 82 13 198 203 28 133 46 33 78 194 158 126 189 6 89 115 177 18 176 85 166 132 199 167 186 56 201 38 172 191 187 141 43 150 72 12 14 35 151 94 87 144 50 22 156 11 121 44 42 67 129 106 45 80 192 119 152 58 16 10 149 49 37 8 > 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 51 0.15 68 0.4 8 0.14 > 8 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings > 30 > 5 > 4 > 0 > 0 > 0 > 1 > -1 > 0831670200000001 > 94.2539 > 50.984 > 10 15 17203324537801908424 10076449 9 14345802652184765369 10290309 65 16988007067875173006 10299344 5 18410576184823644218 10319926 262 17704064084442102272 10670039 82 13912593962238156871 11315181 36 18413110576189687425 117089 54 17973448999131112027 12035758 1 16487253283333899105 12166972 35 18113899389863989700 12236239 1 18335143102783760017 12741549 16 15770060549852052187 13533116 47 17967811614589544906 13540713 4 16485310334534657989 13540713 5 15839559686715049957 13782708 43 18412257312343155594 14251764 18 18273496788263993102 14840074 17 18113899326151487026 15183329 4 13479132380992253588 15198563 99 15502648252986702038 15301273 46 16487259863635181474 15320294 125 18343582975650705647 18335252 98 17703798016172471590 19958102 18 14707204367243965706 20105231 36 16200159790222512548 21033648 29 15984824796813123963 21150785 3 16877660175886013458 21267235 1 18131073748625690320 21637258 2 18335695052935162889 21756936 100 10159694694577190413 21781051 124 17346609582257256502 21792934 111 16702020868175982625 22122407 14 11023818535394381526 22224240 67 14261351357992256029 23522609 53 18192459436256960812 23559900 14 18058722636433447145 23569943 247 17823689764186470762 23576562 1 14201978889512378155 249057 3 13623535674909920079 2747138 104 16630528436342342922 2838139 119 11527946755596575514 3009799 131 15430036565613132468 3178227 256 16056881343105845858 3383291 50 18060136565611570103 397830 11 15051151502895728918 44880568 143 15357973422335437022 5104073 3 17846495967234029585 54039377 194 18336551620519049755 57527295 17 16443609248050277641 59682541 35 17418373623200653706 5969126 39 17748822999317223380 9831232 110 18126852582792604830 9953998 17 15626221334356409343 > 611.52 23.36 2.07 1.72 24.58 0.42 -0.02 13.39 -2.46 -0.55 -0.38 0.87 -0.04 -2.14 > 1257.838 > 350.8 > 2 5 10 $$$$