91692579 -OEChem-12171809313D 78 81 0 1 0 0 0 0 0999 V2000 8.4976 0.1975 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -0.5514 -0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5459 0.6909 -0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9497 0.8314 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7831 -0.4424 -0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5571 -0.3407 -0.7559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5788 -1.7891 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -0.3627 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4523 1.8284 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -1.7575 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.1768 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 2.0792 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -0.5806 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 1.0246 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -1.1919 -0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1238 -1.4365 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 2.0894 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -0.6287 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 1.1638 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 -1.3062 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 0.0893 -0.3572 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6470 -2.6021 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -0.5475 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -0.1572 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.4935 -0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5189 -0.3554 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 1.9369 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6441 -0.5887 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5509 -1.7038 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5194 2.7408 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 0.5869 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 0.9517 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.4442 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 -0.5233 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -2.7107 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -1.8524 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 2.6607 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 2.2243 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 -2.6111 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -1.9259 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 1.4198 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 1.5859 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 2.9719 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 2.1701 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -0.4681 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.5371 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 0.2136 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.2946 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -1.3738 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -2.4440 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 3.0421 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -1.6604 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 0.0368 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 -0.4796 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 2.1499 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 1.1135 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 -1.5376 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -2.0543 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0663 0.2588 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -2.5864 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -3.1448 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -3.1964 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.4095 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -0.2909 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9893 -0.4904 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 0.5794 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4197 0.1817 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2014 1.9382 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 2.4662 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4879 -2.2320 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6811 0.3566 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5696 -1.1301 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 -1.5598 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 -2.3551 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 -1.1836 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6724 2.7156 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4224 2.3662 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3953 3.7866 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 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 13 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 15 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 14 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 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 48 1 0 0 0 0 16 20 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 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 75 1 0 0 0 0 29 70 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 91692579 > 0.8 > 1 36 33 44 20 48 45 6 47 49 55 38 22 34 52 26 27 37 54 51 53 43 24 18 15 30 39 42 46 4 23 8 9 16 19 40 11 5 31 29 17 14 41 2 50 32 13 28 35 3 7 21 25 12 10 > 15 1 -0.68 12 0.14 14 -0.28 15 0.14 17 -0.29 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 51 0.15 63 0.15 64 0.15 65 0.4 8 0.14 > 7 > 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 14 17 rings 6 8 14 16 19 20 21 rings > 30 > 8 > 1 > 1 > 0 > 0 > 1 > 1 > 05771E2300000001 > 84.8933 > 51.111 > 10 15 18407762530536909859 100830 39 18412544276510389449 10100884 174 17751931470100115539 10299344 5 18411136948100700159 10580692 12 18412545414491476543 10906281 52 18261122880104909358 11135926 11 18337379487553976399 11181472 205 16701754769530318536 11456790 92 18334851706717277192 11578080 2 17415260996208770832 12236239 1 18273214205660571047 13533116 47 16702026331627804902 13782708 43 16153697701160207435 14251764 18 18335138708910455285 14849402 71 18340208617357081113 15021287 119 18186802513545395501 15131766 46 14834120053887811080 15183329 4 18336816550891021583 15461852 350 17560790040906851789 15840311 113 18334576892913205917 15849732 13 18409167718997325047 16087824 20 18338798918363399325 18608769 82 18335700524697397260 19611394 137 18043262425917142035 20105231 36 18333740108719759338 21033648 29 17702927250118509058 21130935 74 18410571760828644091 21150785 3 13912323490624707798 21267235 1 18408324376493858020 21315763 28 18411981377905931207 21781051 124 17677070025787154546 23559900 14 18339634651075373544 249057 3 18342176695661655862 3009799 131 13254802339170575315 3178227 256 18335425672681569890 335352 9 18410574015585552854 350125 39 18410291389489424484 3633792 109 17846223181345137127 4073 2 18041563666692048322 4093350 32 17346884416613614950 5104073 3 18263916807854858043 58083652 198 14923953362375851255 59755656 215 18271810094936449294 6009941 240 17822014186460783729 6081469 158 12535359995664798072 6086070 43 16844999199978297459 6328613 192 18343018883251605473 7226269 152 17846499223568137289 > 611.52 23.53 2.36 1.06 14.39 0.53 -0.45 2.67 -3.19 1.79 0.4 0.45 -0.24 -0.4 > 1265.354 > 348.7 > 2 5 10 $$$$