11954197 -OEChem-05082403023D 76 79 0 1 0 0 0 0 0999 V2000 -1.6544 2.5796 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7847 0.9582 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2808 1.5443 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.1214 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1128 0.2076 -0.9283 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6444 0.1455 -1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2159 -0.2717 0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0257 -0.7191 -0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0493 -1.4163 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -0.4270 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6641 0.5915 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -1.4986 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 0.0928 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.4868 -1.4549 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0415 -1.8513 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2119 -2.3180 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 0.7237 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 -0.4091 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 1.5656 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 -1.7549 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.9009 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 -0.2898 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -1.3618 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 0.9322 1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8766 -2.6716 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 -0.3169 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 0.1341 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 1.2390 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 0.7897 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 2.5360 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 0.9664 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.6063 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 0.5665 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -0.0242 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -0.6319 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -2.3606 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 1.6714 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 0.1018 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -2.4209 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -1.6087 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -0.5135 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 0.9360 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 1.6224 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.5376 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.4811 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -2.1833 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 -3.2547 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 0.4362 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 -1.3155 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 2.3739 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -1.8304 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.8652 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -2.6242 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 1.8212 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 0.0914 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 -1.2004 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 -0.2169 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -2.2280 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -0.9494 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 1.8475 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -2.0384 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -3.2812 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -3.3874 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 3.4030 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -0.7384 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 0.5547 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 0.1412 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 -0.7373 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4561 0.4842 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -0.1364 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 0.6240 2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 1.5393 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.8631 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 3.3472 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 2.4332 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 0.7375 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 64 1 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 76 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 M END > 11954197 > 0.8 > 1 11 7 5 9 12 8 10 6 2 4 3 > 14 1 -0.68 10 0.14 14 0.42 17 -0.28 19 -0.29 2 -0.68 21 0.14 24 0.28 28 0.28 3 -0.68 50 0.15 64 0.4 67 0.4 76 0.4 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 4 15 23 26 27 hydrophobe 5 4 5 8 11 13 rings 6 10 17 18 21 22 24 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 17 19 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6681500000001 > 95.186 > 66.07 > 10 15 18113619002141284280 10554248 39 15697156201888428836 10670039 82 13182749129872562850 10693767 8 9151181917976642228 12035758 1 18113343015425831177 12166972 35 14273750567846203671 12236239 1 16200148751465588191 12760667 363 11314302828825355318 12838862 33 17749103371531174005 13140716 1 17678197076956222419 13383668 254 18343298146932659941 13383668 362 17970922287065554969 13540713 4 17606388857657582014 13782708 43 11530771404936082808 13914758 101 13118275954437505023 14251757 52 16988562394709964808 14840074 17 16845570907106570528 14849402 71 18060418049225474017 14856354 85 15985097548521606141 14930077 153 14261060047999315512 15052358 14 11383832666931698212 15131766 46 17418081157529538816 15183329 4 11600013150190888796 15510800 12 11891612365657036264 15575132 122 16271930385143598536 15840311 113 18272377442398175022 16994733 274 17274823527971358481 17980427 23 18337389443277099646 1813 80 14635159971382783550 18393751 57 18411700993218346198 2026 5 11674865685444179384 21033648 29 18261674783497364843 21130935 74 18263933150860053595 21267235 1 17604730862926599167 21307412 95 10015582848292033948 21637258 2 13045942413035090318 21792934 111 17749667385602620263 22122407 14 17775012331667504960 22224240 67 18411983555180498407 23522609 53 14274888459338881351 23559900 14 17749403571816339389 23569914 152 9003732941292299809 23576562 1 14691989419337751057 24771293 8 18335138747939922148 2838139 119 16988561321358498512 3004659 81 16298967384750436558 3383291 50 16588031224801077659 34797466 226 18060140895048737702 350125 39 17604446127826708957 3882209 13 17395296170824473947 392239 28 18409165536874597308 397830 11 18340494464309435562 4058900 60 15410907235810118063 4093350 32 17418099789155385844 4340502 62 18186802461631682842 474113 269 15430026669686807587 5104073 3 17896597284964905258 5364581 5 18189054359739291244 59682541 35 18260272970738826611 6608658 132 15267075721955898186 9689198 14 17132119065291434888 > 599.78 19.55 2.34 1.89 16.08 0.15 -0.18 -11.25 -12.14 1.84 0.1 -0.11 -0.27 1.73 > 1248.057 > 340.9 > 2 5 10 $$$$