70150320 -OEChem-04192419133D 52 56 0 1 0 0 0 0 0999 V2000 -6.0286 -0.9013 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 2.3194 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -3.1667 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8713 1.1029 1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 2.3190 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -4.1692 0.8414 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4897 -4.4983 -1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -1.2440 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 1.7562 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -3.8858 -0.3459 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7325 1.1105 -0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4961 0.2627 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 0.1370 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 -1.8531 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -1.0771 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 -0.6561 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 0.5111 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 0.9014 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -1.9423 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 1.4634 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 -1.7462 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -0.5569 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9568 0.4490 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 0.7237 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 1.8600 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 2.2360 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -1.7856 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 0.8906 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 3.1177 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 2.1639 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 3.2769 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -2.7724 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 3.6537 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -2.5144 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -2.4144 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 1.9813 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 0.5644 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 2.0883 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -2.1125 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 -2.6045 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 1.6031 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 2.6293 -3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 3.0974 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 2.9059 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -1.8379 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 0.0413 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 4.0066 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 4.2981 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -2.8133 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 3.5896 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 4.2399 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 4.1412 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 44 1 0 0 0 0 3 19 2 0 0 0 0 4 23 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 25 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 36 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 32 2 3 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 70150320 > 0.8 > 1 2 > 37 1 -0.43 10 0.84 11 0.48 12 -0.14 13 0.08 14 0.44 15 -0.12 16 -0.14 17 0.34 18 -0.15 19 0.62 2 -0.68 21 0.42 22 0.03 23 0.66 25 0.31 27 -0.18 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 0.05 33 0.28 36 0.15 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.52 7 -0.52 8 -0.47 9 -0.62 > 4.8 > 15 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 acceptor 5 8 13 14 16 17 rings 6 1 11 12 15 21 23 rings 6 24 25 28 29 30 31 rings 6 8 12 13 15 18 19 rings 6 9 16 17 22 24 25 rings > 33 > 1 > 0 > 0 > 1 > 0 > 1 > 2 > 042E68B000000001 > 114.4452 > 76.455 > 10 15 17967811695250314441 10050765 1 18411420613980710867 10369192 42 18190741024036111244 10411042 1 18051133584716125434 10595046 47 18343020021422830331 10721379 63 18341343202103871518 10906281 52 17968950824004113960 1100329 8 17836651820946226336 11135926 11 18340195371761686900 11497681 19 18198619025049612183 11578080 2 17024561479108368974 11719270 70 18340481258017697208 12107183 9 17982178812048280713 12403259 415 18187364282103514597 12788726 201 17274834519209803337 13540713 4 18260835890648952347 13757389 114 17254010048305645724 13782708 43 17968663705514645395 13785724 45 18055079753080074342 14790565 3 18049725415094557524 15081414 286 18408323267791604068 15196674 1 18410573977157817003 15250474 111 18200861989493304615 15400415 2 18267303321196689712 15840311 113 18336836291273188393 15927050 60 18340769368303162110 16112460 7 18269286677001046025 16992752 21 17905331728929931750 17492 89 18411700997983169155 17844677 252 18340211774178272177 18608769 82 18192715768394095331 18681886 176 18049436247931893768 19315958 150 18408609163175690521 19611394 137 17462576327436835081 21033648 144 18408879651150973573 21033648 29 17603580791023007653 21133410 32 16520808145644181650 21133665 82 18265899250271784052 21279426 13 18191583052062690095 21781055 127 16271102414570917347 21859007 373 17460857519467810669 22311459 1 18194965373400130235 23559900 14 18341327782506945922 24771750 20 18335435594868310110 3004659 81 18043822987495193734 3103668 31 17470735403483950100 32027 91 18121209892400760822 335352 9 18410293640616582220 3411729 13 18408321112318804050 350125 39 18336826515004567113 38695281 34 18269837678677371534 4073 2 18262524804812413195 4093350 32 17346328080645786260 4144715 1 18334021570905773331 5104073 3 18333453140663760051 5265222 85 17977394055683541044 5385378 56 18412266146959398080 59755656 215 18411141372117728548 9709674 26 18409169926342028731 > 623.1 15.93 5 0.96 4.15 4.15 -0.45 -8.3 0.73 -9.42 -0.83 0.95 -0.2 1.59 > 1401.163 > 327.1 > 2 5 10 $$$$