12760132 -OEChem-03242319483D 83 87 0 1 0 0 0 0 0999 V2000 6.2510 2.6394 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -1.0378 -0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9646 -0.0747 -0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1442 -1.5030 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -1.5249 0.6566 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5285 0.3451 0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2800 -0.9504 0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7898 -1.1474 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -1.4293 -0.3581 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0241 1.0322 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -1.2836 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -0.7994 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -0.7755 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 0.9640 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 -0.9613 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0872 -1.4600 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 1.6162 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 2.0965 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5668 -1.2606 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.6122 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -2.9755 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -1.5651 -0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3922 1.5930 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 -0.1008 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -1.0154 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 -1.3012 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 0.5068 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6296 0.9957 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 2.5162 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 2.9868 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 3.2619 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -2.2402 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -1.6739 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -2.6164 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.1479 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -2.1856 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.5525 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 1.8200 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 0.6838 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 -2.2199 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.5833 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.4709 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -1.6470 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 0.3145 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 -1.0854 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 0.1232 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -0.9286 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 -2.5225 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 0.8791 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 2.4539 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 2.9205 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 -2.1609 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -0.4247 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 1.0774 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.0947 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 0.9145 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -3.5043 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -3.2611 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -3.4082 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -2.6507 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 2.3386 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 0.8426 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 2.0890 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -0.6331 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 0.3518 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -0.8481 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 3.1841 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.4929 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.3302 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -0.2752 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 -1.4513 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 -2.0025 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.9922 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 0.8092 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 0.7117 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4677 0.4800 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8261 2.7553 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5010 2.3967 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 4.0345 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 2.9234 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 2.8980 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 4.3313 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 3.1678 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 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 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 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 26 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 30 1 0 0 0 0 29 31 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 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 M END > 12760132 > 1 > 1 5 6 3 4 2 > 12 1 -0.68 10 0.09 18 0.28 2 -0.19 3 -0.19 32 0.1 33 0.1 4 -0.2 5 0.09 6 0.09 67 0.4 8 0.09 > 7.4 > 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 14 23 24 hydrophobe 3 29 30 31 hydrophobe 5 22 25 27 28 29 hydrophobe 5 7 9 15 16 19 rings 6 2 5 7 8 9 13 rings 6 3 6 10 14 17 18 rings 7 2 3 4 5 6 11 12 rings > 31 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00C2B44400000001 > 124.8504 > 50.851 > 10319926 262 13118273747035246199 10498660 4 17560808761761920314 10554248 39 17845929616030370199 10556698 54 16627971939086758625 10674148 151 18113914771259695956 10693767 8 13110968599964341628 10906281 52 18041289854189824420 11135609 201 18260830432135551977 11646440 116 15647051572990253684 117089 54 10810159146541176696 12035758 1 15140960672897283249 12236239 1 18335979878429924290 12422481 6 14923948951064739923 12633257 1 17168142377215149358 12788726 201 18060139799842471321 12895837 130 18339929332781484509 13140716 1 15936965379323447850 13383661 66 10777024899585955128 13690498 29 16557890386417963847 13914758 101 18343303648125752962 14251764 30 8574709088066244561 14341114 176 16371274628568510164 15082195 135 17632581521805700401 15163728 17 18342464699394877095 15188451 53 10737286870610744929 15238133 3 18335702767039564804 15324884 4 15983110812530814307 15475509 35 7853573487415119228 15840311 113 18041560222845331133 17913733 40 16732699416371691011 18222031 100 11959729361170017411 18769570 83 18335420175403090097 20511986 3 17846770823776932094 20567600 247 10880000154948174780 20715895 44 18341897367952230796 20775438 99 12462412882901459876 21033648 29 18409175427904633871 21424621 283 18335140882411950555 22121540 332 17489292054104107624 22122407 14 18189344622208540233 221357 26 14476977704470851938 22393880 68 16056589997925472511 23559900 14 18060141990287140262 23569914 152 16052969099686775349 23569914 2 17625492970774653433 2748736 6 18340763733637989357 2838139 119 18342734143756786921 3680242 22 17167858681893502892 3918712 181 18200586987707711225 392239 28 16660642981790277199 4058900 60 18342745087402529235 4340502 62 17385725807109733899 439807 62 10375860897602903661 44249763 50 17560785672133937185 46194498 28 16485828407049535991 465052 167 11674882190512159114 474113 269 11963971342457106241 50677037 204 18341057311738146889 5104073 3 15575258914236702829 57724786 102 17531815778557164652 7970288 3 8646508300782075276 8863177 126 11097867306255800101 > 632.1 16.73 3.07 2.03 13.64 1.84 -0.03 17.66 -0.25 3.2 0.2 -1 -0.22 -1.03 > 1322.126 > 359 > 2 5 10 $$$$