71497658 -OEChem-04192407043D 61 66 0 1 0 0 0 0 0999 V2000 0.6686 -0.3069 2.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 2.5845 -1.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 0.3880 0.8951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.1966 1.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5529 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 1.6493 -0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 0.5334 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8736 0.2046 1.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9294 1.2526 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.7129 -0.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2583 -0.8466 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 1.3771 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 -1.7876 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 0.1406 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.7430 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.3450 0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0127 -1.2276 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 1.6312 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -3.1284 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 0.4527 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -2.5814 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -3.5251 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2534 1.3320 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.6697 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1190 1.6144 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9721 0.6732 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 -0.3150 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 1.8668 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 0.3257 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -1.6941 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 -0.3465 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 -2.3795 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 -1.7142 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 0.8542 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 2.3360 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 1.0921 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -0.2003 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 0.9088 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 2.3499 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -1.7208 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -0.4963 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 -0.5162 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 2.1799 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 2.1384 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -3.8621 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -0.4577 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 1.2778 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -2.9089 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -4.5743 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5144 0.6816 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9583 2.2588 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 2.1209 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3556 1.4290 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3489 -0.0384 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8262 0.0926 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 2.8541 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 2.3574 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -2.2280 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8953 0.1706 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -3.4433 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 -2.2661 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 71497658 > 0.8 > 1 20 71 84 59 47 8 48 62 36 78 83 82 60 9 79 41 45 72 69 75 17 14 80 2 65 18 77 54 70 28 31 5 27 81 57 34 15 25 61 35 21 39 68 24 49 6 42 67 22 74 51 53 55 52 66 76 73 23 7 40 38 3 33 58 37 46 26 44 56 4 12 29 11 63 64 13 30 50 16 32 43 19 10 > 44 1 -0.57 10 0.36 11 -0.14 12 0.14 13 0.1 14 0.57 15 0.57 16 0.36 17 -0.15 18 -0.29 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.28 24 -0.18 25 0.14 26 0.14 28 -0.3 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.87 40 0.4 42 0.15 43 0.37 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 56 0.15 57 0.27 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 7 0.14 8 0.67 > 4.8 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 3 23 25 26 hydrophobe 5 3 7 8 9 10 rings 5 4 7 8 11 13 rings 5 6 24 27 28 29 rings 6 11 13 17 19 21 22 rings 6 27 29 30 31 32 33 rings 6 3 5 10 14 15 16 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0442F7BA00000001 > 109.4185 > 71.881 > 10 15 11746939780365766112 10119406 146 18059584551187612023 10369192 42 14490481863106605443 10835480 77 18272364317532565192 11062273 29 16516260668128840308 11135609 201 11891627857519078766 11135926 11 16733250309956397202 117089 54 17833274503515561747 11763715 3 17986418735370930448 11796584 16 17988927781849265398 12655364 131 14548198497203556415 12664476 115 12179848290995761782 13150687 139 18339634556886826037 13383668 40 17704083880532536015 13782708 43 17417522635550139103 13914758 101 16415201135673341609 14840074 17 17022900129728437471 14910302 57 18341041944154049386 15131766 46 14057588776664422166 15183329 4 18343018852590456120 15361156 5 18187377549136257244 15439362 3 18051411774332375021 15475509 8 18260268512346891485 15537594 2 17458340831909520944 15849732 13 17967816029473261077 17349148 13 14333130814322229008 18393751 57 8069730910636272577 18603816 31 17631996577345738822 20105231 36 18114192925678508619 21781055 127 18127997242942463945 22393880 68 18410571795261969266 23559900 14 18130779105569576313 23569914 2 10956254782918764494 23576562 1 17895472635574457117 244849 19 17488444450976784947 24771293 8 17897437514324997044 249057 3 18409448094373048773 25269216 80 18041292074303489298 2838139 119 12685091531937540894 354706 109 18200857557329654306 3633792 109 18269833121785856437 4073 2 18410856607480594010 474113 269 15841268134331413268 4874694 18 18201426009298874066 5081480 168 16081373006799566493 > 647.46 19.15 2.99 1.75 12.71 2.41 -0.38 0.74 8.51 -2.13 0.87 -0.09 0 1.66 > 1445.092 > 344.5 > 2 5 10 $$$$