70237307 -OEChem-04242423583D 64 67 0 1 0 0 0 0 0999 V2000 1.1982 -1.2910 -4.7208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 1.8304 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 1.2058 1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 -1.7003 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 5.7379 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 4.4257 -1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -1.7037 1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 -0.2386 0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -1.1785 0.3917 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0439 -1.8664 1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -2.2603 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -0.5457 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.7290 -2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -1.2542 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -2.8126 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -0.8062 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -2.6751 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -0.1340 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 0.9703 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 0.4923 0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1800 2.0552 0.2044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0687 -1.4676 -3.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -0.3543 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -1.0092 -3.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 3.4236 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 0.4665 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.6313 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 1.5577 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 4.5423 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -0.6378 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 1.5512 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 0.4533 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -1.6691 2.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.7474 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 -0.5602 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -3.1478 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5604 -2.6061 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 -0.8989 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -2.5275 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -2.2893 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -3.6801 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -3.2152 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -0.1717 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -0.3362 2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -1.3461 3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -3.5612 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -2.0776 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -3.0511 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 -0.0728 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 2.1070 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -1.9928 -4.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -0.0302 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 3.5641 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 3.5204 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 2.4194 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 2.3995 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 0.4551 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 6.4910 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -2.5284 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.7534 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -1.7567 3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -3.5278 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -2.3692 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -3.1817 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 58 1 0 0 0 0 6 29 2 0 0 0 0 7 30 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 22 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 70237307 > 1 > 1 16 9 5 14 12 15 3 11 7 4 13 8 10 6 2 > 35 1 -0.18 12 0.12 13 0.14 14 -0.14 18 -0.14 19 0.57 2 -0.56 20 0.57 21 0.34 22 -0.15 23 -0.15 24 0.18 25 0.06 26 -0.14 27 0.08 28 -0.15 29 0.66 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.36 5 -0.65 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 -0.57 7 -0.36 8 -0.48 9 0.3 > 7.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 29 anion 4 10 15 16 17 hydrophobe 6 12 14 18 22 23 24 rings 6 26 27 28 30 31 32 rings 6 8 9 11 12 13 14 rings 7 2 8 12 18 19 20 21 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FBC7B00000001 > 157.6825 > 61.01 > 10305334 12 17618210712011028146 10721379 63 16546319271464201029 107951 10 17762057636138846922 11445158 3 16885809975057308964 11578080 2 17317043873268209933 11763715 3 17970659404521993136 12104220 1 18261953046688078832 12156800 1 17687224939013579843 12422481 6 17702962356411215190 12788726 201 18120911967936352313 133893 2 16612734154342596637 13642711 20 17543090312480355724 13911987 19 17827074323418350732 13965767 371 17202504241592402491 14840074 17 17772198753883215221 14856354 85 18340488988996350998 14955137 171 17482587416907636477 15324884 4 17699046978999633757 15775530 1 17698468553757033005 1813 80 18127703827048867669 20600515 1 18267892548044845665 22121540 332 15293800172492006732 23419403 2 17464807257651071597 23598288 3 18268422448129770272 244849 19 17682377493806802495 3380486 77 17843671403788229695 35225 105 18050571742256949075 376196 1 17194295107707532728 392239 28 18118687866577847008 394222 165 17407950455128069423 469060 322 18056741338123550106 484985 159 17896592903814083162 513202 73 18271817778675477766 9862522 239 17632006456033866766 > 661.38 7.89 4.78 3.63 7.56 9.22 -3.77 -6.09 4.86 -1.62 0.52 -1.12 -3.47 -0.58 > 1421.951 > 364.8 > 2 5 10 $$$$