34253616 -OEChem-03292407003D 56 58 0 1 0 0 0 0 0999 V2000 -3.1873 2.4474 -0.2972 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -1.2206 2.4656 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -1.9178 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 2.6465 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 4.3288 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.1174 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 0.1038 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -1.0923 0.7555 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 -1.1554 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0348 0.3359 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -1.7487 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 0.8080 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 -0.0415 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -1.5191 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -1.3258 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 0.6807 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 -3.2058 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 2.0448 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 3.1060 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.7061 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 3.6170 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 2.8920 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -0.7997 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 3.8616 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -1.4208 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -0.8113 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -2.6131 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -1.3944 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -3.1961 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 -2.5867 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 0.9510 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 0.4437 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3118 -1.1857 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -1.6888 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -1.9986 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 -1.9330 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -2.3662 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1574 -0.9732 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -0.7540 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 -3.8024 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4264 -3.6366 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8128 -3.3358 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 0.6130 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.2458 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 4.2438 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.6350 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 2.2205 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 2.2542 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 4.5136 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 4.4907 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 3.3135 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 0.1207 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -3.1423 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2037 -0.9195 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -4.1291 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -3.0416 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 34253616 > 1 > 1 40 39 50 86 9 90 15 72 24 46 56 54 27 13 16 64 89 7 51 52 43 84 12 42 20 61 66 41 81 3 68 26 67 36 37 88 62 19 38 14 83 60 73 23 49 47 33 31 80 21 65 75 29 82 35 63 70 44 10 28 30 58 79 53 11 18 57 85 76 74 48 87 69 2 71 5 22 45 34 4 59 78 32 77 6 55 17 25 8 > 32 1 -0.08 10 0.18 12 -0.14 13 -0.18 14 0.46 16 0.06 18 -0.05 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 4 -0.43 43 0.37 46 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 10.8 > 11 1 17 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 13 16 18 rings 6 25 26 27 28 29 30 rings 6 3 9 10 12 13 14 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 21 > 020AAB3000000001 > 92.9952 > 55.914 > 10050765 1 18412261740260174709 10411042 1 18411418401496923287 10595046 47 18262522481857669358 10693767 8 18268982271494953383 1100329 8 18195810669840326281 11963148 33 17980755257828095239 12107183 9 18271539598344696217 12107698 1 18412263925980985111 12166972 35 17967541146975678252 12236239 1 17968381134819977838 12293681 25 17897739879193421489 12788726 201 18261672554415152690 13140716 1 18340492171108363073 13540713 4 18338497708502541389 13673619 4 17917425428293493219 13690498 29 18187359918659374175 14068700 675 18336264557425461524 14347332 77 18336825278175246598 14784336 7 18042396929640546826 15183329 4 17313386682614474378 15461852 350 18339366250449428990 15876981 60 18263088725470609285 15927050 60 17981887759573736822 15968369 26 17755577496951991093 17492 89 18411696595150690589 17686467 74 18342729695104371290 17844677 252 18341897380794830691 17909252 39 18413673508973639768 19311894 1 17978794502499580312 19841028 212 18269551818824544311 20028762 73 17260182723252074271 20554085 129 11675160427320828254 20642791 35 18263353720927161225 20721686 56 18336829809006593313 20775438 99 18048584112707452522 21033650 10 17833297245814566030 21279426 13 18334565855216604581 22311459 1 18123468281079399973 22393880 68 18040704836742142853 23522609 53 18124067634669297921 23559900 14 18411689981101488825 244849 19 17897739879109181387 255183 451 18341048605522056463 2838139 119 12324244992191961223 329604 57 18336833000768745902 335352 9 18338513042199920069 3504750 166 17323219435003134474 5104073 3 18202292420198665521 59755656 215 18193838364949191949 6669772 16 18192990637399744562 6700243 42 17772216140575273996 6823239 73 18340756058061751552 70251023 43 18409730655649132618 7970288 3 18411133641388248447 > 591.65 15.87 5.14 1.17 1.06 4.97 0.62 -17.25 -3.43 3.29 0.34 -0.03 -0.55 0.45 > 1223.646 > 341.3 > 2 5 10 $$$$