11954196 -OEChem-04262402123D 76 79 0 1 0 0 0 0 0999 V2000 -1.9749 -2.5617 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9692 0.3011 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 -1.7963 -0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.4048 0.7808 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1971 -0.8748 0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7114 -0.7777 0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2813 0.4310 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0126 -0.0693 0.4936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0696 1.5329 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 0.6220 0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5762 -1.9886 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 1.7317 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -1.5143 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.0764 0.2205 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1355 0.7966 1.0465 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3964 0.8100 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 -0.7256 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 1.5280 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -1.9082 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 1.2877 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -0.6874 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 1.5954 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 0.2505 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 0.2015 -1.1708 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9991 2.2305 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 0.2120 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 -0.4134 -1.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4563 0.2431 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7365 -0.5082 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 1.7229 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -1.0313 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -0.6136 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 0.1656 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -0.1359 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 1.3086 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 2.4976 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -2.9524 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -2.1151 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 2.1792 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 2.4743 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 -1.5677 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -2.1615 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -2.8446 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.8297 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 0.9370 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 0.0657 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.7623 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 1.1598 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 2.5501 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 -2.8283 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 2.3243 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 1.3268 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 0.7476 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -1.6916 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 -0.3352 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 2.1221 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2656 2.1956 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -0.7538 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 0.8737 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 -0.2555 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 2.7750 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.2671 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 2.8039 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -3.4173 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 1.2242 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 -0.3685 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2043 0.7210 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -0.3753 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 0.1577 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -2.2069 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7056 -1.5501 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6140 -0.0445 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8863 -0.5035 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 1.8592 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 2.1396 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 2.3133 -0.5059 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 27 1 0 0 0 0 3 70 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 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 11954196 > 0.8 > 3 9 6 2 4 10 5 7 8 1 > 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 27 0.28 3 -0.68 50 0.15 64 0.4 67 0.4 70 0.4 > 7 > 12 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 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 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6681400000003 > 93.8049 > 60.991 > 10076449 9 18412831313326654819 106641 1 13623534550504207649 10670039 82 18342458101856008593 10835480 77 18341334500706163456 11007060 377 18411706491035026640 11135609 187 18335986467484301906 11315181 36 18342745138693671377 11456790 92 9727350299482723679 11524674 6 16559033800652897630 11578080 2 17024854984156652399 12011746 2 18341887494481657233 12166972 35 14333119801894122699 12236239 1 17240759579658521971 12741549 16 14405186157850282651 12954195 1 18201443527906570064 13540713 4 18055345001221324819 13668630 136 15051736391241340196 13690498 29 18199185281410725231 13782708 43 16630521864567846919 13811026 1 18343300371492824640 14251752 14 18260547819055668266 14294032 229 17896034343554894540 14849402 71 8934416533502938574 14856354 85 16371012940031885395 14931854 50 18342727495696064849 15183329 4 18412829066984827970 15849732 13 17894915139247871196 15961568 22 17095240285201212093 16994733 274 16515678918665927789 18608769 82 18115036319732314251 18681886 176 18334289915719463233 19841028 212 14692304893623749996 21150785 3 18272087192887668116 21267235 1 18337957887110863939 21756936 100 16805606992584417504 21792934 111 9583523113763157011 21792961 116 18411986849183018426 221357 26 18342738512076260664 22224240 67 12685092583634680041 22393880 68 18337946887087721674 23559900 14 18201717409871627512 23576562 1 18042126620819052964 249057 3 18410292536187475372 2838139 119 15574714716474343718 3004659 81 18408887356828645944 335352 9 18409444804496256101 4073 2 17313104138137679483 4098825 35 18336829792649838836 4325135 7 17822009804644192780 437815 12 17704075096870514008 5265222 85 18338517555218693062 59755656 215 18410008814916514518 6328613 192 18334014973361246068 > 599.78 21.01 2.19 1.38 23.1 0.45 -0.32 -2.85 11.71 -0.62 0.06 0.07 -0.18 0.57 > 1246.607 > 340.8 > 2 5 10 $$$$