3045375 -OEChem-05082407453D 57 61 0 1 0 0 0 0 0999 V2000 -4.9475 -2.5143 2.1691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 4.1207 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.1344 2.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -1.8648 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 1.5923 1.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.6792 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 3.6472 0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6705 3.4312 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.2558 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 2.4103 2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -1.2088 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 0.3687 1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -0.3698 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -2.4425 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.6430 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -1.8872 -2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -1.9328 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -0.1011 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.4392 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.5955 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 4.3219 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -1.8779 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -2.3047 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 -0.3099 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -2.2680 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 -2.4612 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 4.8130 -3.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -1.1638 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 0.8147 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 -0.8934 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 1.0849 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 0.2308 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 4.3506 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 3.0258 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 4.3556 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 1.6721 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 2.2900 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 2.8872 3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.7971 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -3.4874 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -2.4234 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -2.4947 -3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 -0.8519 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.5204 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 5.0663 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 3.3905 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -1.8000 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 -2.5023 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5079 -2.7616 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 4.9847 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 4.0839 -3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 5.7464 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.0448 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 1.4895 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -1.5585 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 1.9603 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6432 0.4413 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 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 M END > 3045375 > 0.8 > 1 20 13 6 18 7 8 19 5 17 11 10 3 2 9 4 21 14 12 16 15 > 39 1 -0.18 10 0.3 11 0.08 12 0.62 13 0.01 14 0.3 15 0.03 16 0.14 17 -0.14 18 -0.15 19 0.62 2 -0.56 20 -0.01 21 0.28 22 -0.15 23 -0.15 24 0.03 25 0.18 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.57 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.47 7 0.28 9 0.3 > 6.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 7 8 9 10 rings 6 15 17 22 23 25 26 rings 6 24 28 29 30 31 32 rings 6 6 11 13 18 19 20 rings 6 6 11 14 15 16 17 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 002E77FF00000001 > 103.6975 > 40.652 > 10670039 82 18271261499291291116 10688039 33 18410853304170883663 11045515 52 18263073473830561956 11101153 10 18265618861341855920 11421498 54 18337662092328735874 11578080 2 17986691280935695174 11582403 64 17464812377004578009 12156800 1 18055385546066559685 12422481 6 17985857911077609011 12741549 16 18262787597192666935 12788726 201 18341038679673599306 13140716 1 17272564195260471266 13149001 5 17123981351668819687 13540713 4 17845104961040754270 13947920 24 18267284466279860709 14713325 29 18341045229208022583 14840074 17 17986683773037559842 14910302 57 16844750715088330494 14955137 171 17769662223792731595 15276724 80 18130223878178264936 15439362 3 17690832785210915129 15575132 122 18201162152183222004 1813 80 18198915879602355311 18336668 15 17630892797143092043 18603816 31 12607412075049238076 20587220 17 12544873885106881503 20600515 1 18264502843516380031 20739085 24 17984990555132499483 21304303 282 17826209840562931021 21304303 64 18048597319736597316 21641784 216 18336838579736370844 22182313 1 17631464379880388926 22907989 373 18130497574679045560 238 59 17187840922812380461 350125 39 17774725376481173560 376196 1 16814043265805329937 4409770 3 17987500563947805143 460360 51 18129945547344819406 469060 322 18340219573369643435 46939830 39 18055049207287879893 5080951 261 18199163149728254352 513202 73 18341902848647778002 5951187 136 16241227326050274860 6677587 24 16164919097342072013 > 632.84 10.48 5.4 2.7 17.92 9.5 -0.66 -6.06 3.17 -7.44 -3.34 -2.5 0.9 0.23 > 1380.569 > 345 > 2 5 10 $$$$