57281106 -OEChem-04192407553D 52 55 0 1 0 0 0 0 0999 V2000 4.4903 2.1743 -2.9271 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 0.8050 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.2248 3.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -1.6601 1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -0.9425 -2.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -0.7961 2.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -3.0812 -1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -2.4056 1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 1.2494 -0.7535 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -3.7584 -0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 1.4392 -0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5173 0.6063 1.1994 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9118 2.0848 0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0967 1.4657 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 1.3225 1.5911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5391 0.9815 -1.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4209 1.0939 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 2.2219 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.8921 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 -1.4295 -0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4212 -0.5062 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 0.0494 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 0.8976 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -0.1381 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -2.8239 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 2.6643 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 0.8566 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 0.7038 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -1.3568 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -0.5104 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -1.5402 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 2.4841 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 3.1036 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 2.0675 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 0.4555 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 1.9731 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 1.4995 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 2.8731 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.7247 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 -1.4499 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 0.2902 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 2.9291 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 3.3280 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1599 2.8986 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 1.3366 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -0.2282 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 1.1337 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.6806 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -2.4835 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 -3.5245 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -4.7343 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -2.2386 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 25 2 0 0 0 0 8 29 1 0 0 0 0 8 52 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 57281106 > 0.8 > 1 28 2 30 13 29 24 17 11 15 34 19 16 20 22 7 27 6 8 26 33 32 9 31 18 12 21 10 3 4 25 14 23 5 > 34 1 -0.08 10 -0.8 12 0.4 15 0.12 16 0.33 17 0.45 18 0.14 19 0.45 2 -0.68 20 0.18 21 0.45 22 0.42 23 -0.14 24 0.09 25 0.57 26 0.27 27 0.27 28 0.08 29 0.08 3 -0.57 30 -0.15 31 -0.15 4 -0.57 41 0.4 48 0.15 49 0.15 5 -0.57 50 0.37 51 0.37 52 0.45 6 -0.57 7 -0.57 8 -0.53 9 -0.81 > 2.8 > 17 1 1 hydrophobe 1 10 donor 1 15 anion 1 2 acceptor 1 2 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 14 15 17 rings 6 11 12 16 19 20 21 rings 6 13 15 18 22 23 24 rings 6 23 24 28 29 30 31 rings > 31 > 2 > 4 > 0 > 0 > 0 > 1 > 288 > 036A0A5200000001 > 85.1559 > 86.418 > 10863032 1 18333729130540042877 11578080 2 18128809922904129129 11640471 11 11891881883085617304 12173636 292 15285354016098593349 12363563 72 16487252175227243564 12553582 1 17489321788504782928 12714826 92 18128819818687541831 12788726 201 17561086869183961185 12892183 10 10303815341925407004 13224815 77 18343308080663559532 13782708 43 16987137522857453709 14341114 328 9078536166267740829 14950920 106 10519712133535439372 15664445 248 17400909195432558303 16752209 62 17987233322382028345 17349148 13 17704075062320871525 17809404 112 17346020251987325614 17980427 23 17096902842058023624 18981168 100 13912866614829710424 19309040 13 17243335757009776692 19315092 285 12894495578146043644 20600515 1 18127098980005900744 20775530 9 17554614267817917998 21731516 1 17131277977297613080 21781051 124 18272644667833999287 22393880 68 18337961211489508284 22907989 373 18340495550977839925 23227448 37 15141547799253444173 23419403 2 10925933821299242089 23559900 14 16988551408073273816 238 59 17607246755868108828 27425 322 17167860868263816221 3027735 51 17840868473454609853 340366 18 18116137901095982942 35225 105 15480458995836026802 392239 28 9871448925056669372 57527585 21 16880780713917591228 6442390 28 14779558833315992649 > 598.85 8.66 3.27 2.7 3.85 1.13 -0.88 -2.85 6.02 -0.42 1.41 -0.46 -0.02 -1.71 > 1296.991 > 335.7 > 2 5 10 $$$$