157009976 -OEChem-03242319153D 79 82 0 1 0 0 0 0 0999 V2000 -4.7195 2.7906 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7869 -1.0129 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -0.3283 -1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2979 0.9010 -0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8223 0.8124 -0.5676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3178 -0.4612 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8963 0.1154 -0.7672 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8865 -0.6136 0.1312 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0101 -1.5585 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -1.7346 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 2.0835 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 1.6113 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 0.6854 0.6877 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4943 2.0720 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 -0.6834 -1.4774 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1709 -0.5668 -2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -1.8139 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 1.9186 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 -0.8829 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 0.6436 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6605 -1.6366 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.0888 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -2.1619 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 -0.7113 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -0.0674 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.4463 0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2487 -0.5450 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 0.8184 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6665 0.0199 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -1.8919 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 1.8404 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 0.9539 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 0.7329 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -0.3084 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 0.0583 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -1.4659 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -2.4887 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -2.0407 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -2.5722 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 2.9886 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 2.3166 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 1.7738 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 2.1914 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 0.8021 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 2.9417 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 2.2811 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -0.6159 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 0.2515 -3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -0.6715 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -1.4852 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -2.0176 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -2.7278 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -0.0437 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 -1.0635 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -1.7738 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 0.8650 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4877 1.3940 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 -1.2139 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 -2.6111 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 -0.6868 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 0.9257 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.3057 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -2.6708 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -2.6885 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 0.6102 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -1.0456 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 1.3766 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 -0.7465 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -0.0727 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 1.2387 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7391 0.9957 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3897 -0.6488 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9702 0.1372 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -1.7893 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 -2.3884 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -2.5726 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 2.6863 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 2.2310 3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.3976 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 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 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 28 31 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > 157009976 > 1 > 8 170 187 50 80 47 58 182 83 24 11 178 112 78 63 76 105 97 159 93 161 116 84 190 42 26 184 141 45 54 166 1 37 153 173 106 6 13 104 123 53 171 87 73 142 129 39 109 128 146 101 72 91 165 156 96 65 169 81 52 179 108 114 157 145 61 57 180 160 175 32 151 188 92 172 60 120 137 74 2 15 193 192 185 89 181 19 44 110 79 9 167 115 49 127 75 86 35 48 196 88 20 132 113 149 68 164 77 25 126 56 59 46 136 150 183 34 155 176 10 31 28 16 90 117 103 143 152 144 85 7 134 125 23 55 5 69 27 100 131 189 70 118 95 22 98 174 133 186 41 21 30 66 51 14 130 147 67 4 191 154 140 138 124 122 135 43 94 162 3 102 40 82 33 18 99 62 194 29 36 195 17 198 12 199 119 121 148 163 107 168 71 139 111 197 158 64 38 177 > 8 1 -0.57 13 0.06 14 0.06 18 0.45 2 -0.57 20 0.06 21 0.06 24 0.45 > 7.8 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 5 3 4 7 11 12 rings 6 15 22 25 26 27 28 hydrophobe 6 3 4 5 6 9 10 rings 6 5 6 8 13 14 18 rings 6 8 13 17 20 21 24 rings > 31 > 5 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC83800000008 > 104.9456 > 50.854 > 10 15 18343866636686121368 10319926 262 18407758140326284192 10533779 47 17917439679617908358 106641 1 18335422392064942800 10692045 39 17561367292600338072 10838868 229 18045498613130229898 11315181 36 17821732744857088397 12236239 1 17313393330674403957 12422481 6 18412536635531208308 12838862 33 18409163300140459425 12838863 1 18335421331435465275 12954195 1 11242239745265699190 13383668 362 18056479693395778907 13540713 4 18124882252958263630 13540713 5 17978514457171973558 13668630 136 16443067196806085434 13782708 43 16878229778728355211 13914758 101 15574706981264623471 14068700 675 17240206551538809157 14840074 17 15791727482611830562 14849402 71 18264213680933584892 15183329 4 9295292738027780692 15188451 53 17967817167201478021 16994733 274 14405191642323104163 1813 80 16732994097919364366 20567600 247 14996277037689851056 21033648 29 18273214171322087753 21304304 249 18113623412524382939 21637258 2 16008745827273531020 21682296 61 14056991694410460464 21792934 111 18412547618089592753 22122407 14 16056605408384233890 22224240 67 17489592268434151847 23522609 53 16879378643872952516 23559900 14 18194696877566909406 23569914 152 12255222037213522723 23576562 1 11383531404682362211 249057 3 9151168736394592819 2838139 119 15769772459908189384 3004659 81 17895772771218334180 3383291 50 18041002864291256547 34797466 226 16271936999266406197 350125 39 18335998536005183421 3882209 13 17477749647651124343 392239 28 17704352186616887744 394071 54 16989129755721685168 397830 11 17916584387734040066 4340502 62 18131354107364708222 437815 12 12829490346182998150 474113 269 17313371332385034155 5104073 3 18269562632559775939 513202 73 15285627760155185903 5364581 5 18128529555939153913 58902169 19 13614234893809583952 9953998 17 17846498157904713419 > 626.23 21.22 2.27 1.84 17.35 0.57 0.28 -2.77 12.75 -1.04 0.09 1.28 0.11 2.09 > 1295.938 > 356.4 > 2 5 10 $$$$