71219187 -OEChem-04162400063D 79 81 0 1 0 0 0 0 0999 V2000 -7.2143 1.4631 -1.5677 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1499 0.6758 1.2119 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0827 -1.9545 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 2.8953 -1.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 2.7301 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 1.2671 0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 1.6574 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 0.4842 0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -1.0811 0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4324 1.4606 0.4986 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0090 0.1661 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -0.8098 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8476 0.4197 0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3438 -2.3400 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 1.6357 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 2.7408 -0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5881 -3.0771 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -2.8918 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -2.5372 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.3444 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -2.4890 0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3065 0.7245 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 2.9191 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -1.0412 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -4.6276 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -2.7302 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 0.1037 0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9069 -3.3760 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 1.8889 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 0.4311 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.7570 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 0.4058 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 0.7199 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 1.2483 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8982 0.8385 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2445 -0.0218 2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -1.3006 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 0.3220 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 -0.0420 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -0.6794 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 0.2255 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -3.1446 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -2.1465 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 3.6163 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -3.9835 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 -2.5643 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -2.9365 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -1.4542 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 0.5701 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 2.2850 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 1.1002 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -2.4893 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 0.9548 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -0.1246 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 1.5874 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 3.8889 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 2.9413 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -1.0002 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -0.8304 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -5.0439 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -5.0216 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -5.0266 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 -3.0291 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -3.2546 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -1.6691 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -2.0746 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -0.1410 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -3.5125 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -4.3611 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -2.9321 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 2.9404 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -0.1491 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 1.4852 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 1.2194 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 0.1954 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 1.5128 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -0.9873 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4558 0.6635 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9403 -0.1698 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 66 1 0 0 0 0 4 16 1 0 0 0 0 4 71 1 0 0 0 0 5 15 2 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 8 33 1 0 0 0 0 8 35 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 33 34 2 0 0 0 0 34 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 71219187 > 0.8 > 1 63 83 12 51 43 41 10 79 92 42 73 46 16 72 64 80 36 15 85 81 70 13 66 90 18 17 87 55 67 88 25 75 19 54 69 53 22 30 58 50 31 49 33 20 8 84 44 26 82 35 95 27 23 45 77 89 74 2 62 21 4 93 60 56 68 24 71 39 11 57 86 47 37 34 78 96 65 28 9 40 32 59 52 5 61 76 29 38 14 3 48 94 6 91 7 > 27 1 -0.08 10 0.06 12 0.28 13 0.06 15 0.45 16 0.28 2 -0.29 23 0.06 27 0.42 29 0.66 3 -0.68 30 -0.28 31 0.14 32 -0.1 33 0.18 34 -0.11 35 0.43 36 0.23 4 -0.68 5 -0.57 6 -0.43 66 0.4 7 -0.57 71 0.4 75 0.15 76 0.15 8 -0.57 > 5.6 > 12 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 17 25 26 hydrophobe 5 1 8 33 34 35 rings 6 9 10 11 12 13 15 rings > 36 > 7 > 0 > 1 > 0 > 0 > 1 > 4 > 043EB7F300000001 > 101.042 > 60.901 > 10653451 467 18260832579445009543 11135609 187 18341607118669006137 11135926 11 18342738504029443429 11513181 2 17272585927778625974 11578080 2 17558251388126434920 12422481 6 18191042281653234251 12717326 120 16517117188303861147 12838862 33 18340749500026433192 13402501 40 18335980891973160326 13533116 47 18059852844165951144 1361 2 18342453699387715038 13811026 1 18334856078376837634 14028597 1 17632024057327025241 14117953 113 18411979140338876724 14725015 67 18118673328213659314 15183329 4 18341323431947765605 15264996 74 17844515798675208886 15297060 5 17846777420678211899 15328829 1 17417536813843403113 15483637 11 18195241354539455606 15849732 13 18040714779317237013 16728300 4 17318987470508559722 17913733 40 18340496634090261953 19315958 150 18411417341495180280 20715895 44 18413102866507191262 20737093 15 17841959301903453725 21521721 280 18342460314207063227 21716022 299 14547627781569969215 21781051 124 17750253502984104987 22121540 332 17534033321527126685 23559900 14 18341604962489837632 249057 3 18408602595896401404 27425 322 17313947549413142224 3178227 256 18408327666090627729 3298306 158 18408037425111961623 338550 245 18337669848928116590 340366 18 18187364384666005524 3633792 109 18342452604419273089 38695281 34 18341324531669942055 394071 54 18129948871501423527 4017518 198 18273216404985040478 4093350 32 17346606239986859351 437795 51 18412267216712118915 4403749 210 17767672117080391880 59755656 215 18187357689328838533 6086070 43 17345470565045706672 6669772 16 18334290955460478947 > 714.23 18.47 4.35 1.75 19 3.99 0.39 -10.47 2.87 -3.3 -0.86 3.04 0.08 0.97 > 1436.932 > 423.1 > 2 5 10 $$$$