1364415 -OEChem-06181320143D 45 48 0 0 0 0 0 0 0999 V2000 -7.1830 2.1005 -0.7878 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -1.1276 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6419 -0.6393 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 2.0957 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -0.1517 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 1.1281 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 0.0199 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 0.0791 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -0.0944 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 -0.8016 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 0.5791 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -1.2131 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 1.1956 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -1.2702 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 1.1385 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 0.5120 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 0.9125 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 -1.6681 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 1.1695 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 1.3863 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -0.7320 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3387 -0.2425 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 1.0065 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 -1.1118 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 -1.0632 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 0.3270 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9910 -1.8174 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4367 -1.7172 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -2.1516 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 2.1676 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.2379 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 2.0939 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -1.0932 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 -2.7419 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 2.2453 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 2.3582 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -1.4232 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -2.0805 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4702 -1.6866 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7204 0.7621 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3544 -1.9392 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8599 -2.6878 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7424 -2.6123 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0944 -1.5923 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5853 -0.8417 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 25 1 0 0 0 0 18 34 1 0 0 0 0 19 26 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 1364415 > 0.8 > 1 14 4 16 12 11 18 17 6 5 15 3 2 9 8 13 10 7 > 39 1 -0.18 10 0.14 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.08 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.57 7 0.05 8 0.43 9 0.12 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 6 8 10 11 rings 6 10 11 18 19 25 26 rings 6 16 20 21 22 23 24 rings 6 7 9 12 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0014D1BF00000001 > 82.7612 > 35.641 > 10050765 1 18049724014649882232 10299344 5 18202004330244097459 11135609 99 18199749310102161671 11315181 36 18343867702197045121 11524674 6 16845572028256513751 11719270 70 18341892961875499822 12082328 90 18411416190279927725 12089408 11 18113338592152919712 13533116 47 16878217560178966026 13885169 127 18334576815540535933 14118638 360 15647041625867133697 14150022 121 17131563743506316409 14202775 3 18341900658826633958 14251764 18 17676204667417978290 14251764 46 17748826328596774323 14856354 85 15626219130690332173 14933364 13 18408605851344084856 15183329 4 15357696387948155841 15198563 99 14924218266905348510 15461852 350 18411138048060643183 15510794 2 18342740697634242358 15690457 1 18343863329055206630 1577012 14 17676199131595673409 15840311 113 18187367662580659884 15849732 13 18408042914312326820 16120349 18 18260831544817373148 18335252 98 18131636685646951615 18681886 176 18409162233838999273 21095086 128 17988925578225243302 21130935 74 18057889052691736450 21267235 1 18412546522408422617 21315763 28 18411419509614673697 21792934 111 18342165641344504432 22224240 67 17168145641960019746 232437 2 18411983563422136846 23559900 14 18409725188662758041 23569917 315 18201165352156411078 249057 3 16443352004519116363 335352 9 18335987536678009414 4073 2 17895202142560070626 4325135 7 18410012147605297559 44802255 64 15574701518652597739 54039377 194 18271240630203708735 58083652 198 16486965207409511577 59521270 166 18335697227586651959 59682541 35 17917709123741655722 6201320 215 15575538160162668445 67123 10 18410856572524691470 9663363 56 15140960674284549734 > 550.53 31.61 1.89 0.72 0.88 0.13 -0.01 -8.3 -4.42 -2.23 -0.22 -0.68 -0.04 0.36 > 1208.997 > 298.5 > 2 5 10 $$$$