60194072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 19 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 30 30 32 32 33 34 34 34 29 32 20 25 61 31 34 12 14 22 15 16 20 17 21 47 29 33 10 11 12 13 15 35 36 16 37 38 39 40 17 18 17 25 41 44 45 42 43 21 27 20 23 24 46 28 29 48 49 26 50 51 26 52 53 54 55 56 57 30 58 31 59 31 60 33 62 63 64 65 66 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 5 17 25 41 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -3.815 5.2705 -4.3951 -0.3906 -1.849 3.1618 -2.4253 -3.9401 0.4056 1.4326 1.2036 -0.4892 -0.5003 -2.6734 2.4777 2.2856 -1.8773 -0.2052 5.2108 4.564 -1.4288 -1.8597 5.0379 6.7318 -3.2379 6.4639 0.9771 -1.5246 -3.1945 0.8963 -0.3377 -5.2004 -5.09 -1.6849 1.9657 0.9167 0.5398 1.7037 -0.6261 0.0411 -3.5317 1.8371 2.833 3.1947 2.0194 4.9503 -3.4155 -1.6126 -1.1101 4.9409 4.2644 7.356 7.1382 -3.5473 -2.5228 6.4962 7.0769 1.954 -2.5143 1.8131 -4.7459 -6.0028 -5.8264 -1.5396 -2.2713 -2.2138 4.1779 1.2185 -0.302 -6.1592 1.7896 1.4919 -1.8706 2.433 0.4339 0.1058 0.7915 1.646 -0.7616 0.5701 1.2048 1.8518 -0.6557 -2.1181 1.7874 1.473 -2.7836 2.2757 0.7479 1.5626 0.5078 1.1194 -2.8539 -4.137 2.8613 -4.2078 -4.8387 4.1907 3.1962 -6.7484 -0.8227 -0.0769 1.1174 -0.1089 1.5501 2.5981 0.5929 2.8201 2.0117 0.8953 2.1366 2.8061 -2.0713 1.4819 3.0668 -0.2867 0.9412 2.4532 0.7628 1.5027 0.0973 1.9404 0.2928 -2.3862 -4.569 -4.765 -0.3264 4.9 2.984 -7.7993 -6.2904 -6.7377 -0.157 1.7354 2.2556 -0.9016 0.687 0.8091 0.2509 -2.0602 0.7588 1.8829 -0.5278 1.2523 0.4966 0.8515 2.0694 -0.3084 0.5439 0.1346 -0.61 0.7483 -0.0031 -0.6886 -1.7369 -0.7404 2.2757 -2.1939 -0.1011 -0.3487 -1.066 -0.4477 -0.5674 -1.1677 -2.1169 -1.0088 1.6488 2.8342 -1.3333 -0.9079 2.3388 1.1424 0.1667 -0.0614 -1.2349 2.8366 2.4182 -0.9374 0.218 -1.403 -0.8233 -1.3867 -2.4838 -0.6296 -0.1104 2.6153 2.9974 -2.9194 -2.5611 -0.0217 -0.431 -0.6245 3.1622 -1.0243 -2.88 -1.2801 -1.8126 -0.0496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.2559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.221 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18199209367813648745 10290309 65 18339658749889380510 105312 117 18408321077579679908 10721379 63 17766841624074329300 11578080 2 18192727652563607649 11763715 3 17612323248018629140 12597179 24 18188489052191579281 12788726 201 18044080470192868482 13383661 66 17199930469840145423 13540713 4 17826534179830610801 13690498 29 18121513607387549628 13692115 46 18263092153292367959 13757389 114 18193853745237037325 13911987 19 18411418384560660713 140371 6 16682319049972284834 14114211 68 18268144250298080677 14202776 33 17969520370853547380 14294032 229 18408327696577859505 14856354 85 17314812877827571072 14866123 147 17984721153161788434 15163728 17 18262518083077928861 15230672 131 18337401448971760070 15439362 3 17904200326093427181 15575132 122 18187089480820575693 15664445 248 16607721588474727636 15775530 1 18046075861049677009 16988056 13 17038648185713144732 17980427 26 17626690218788304689 19958102 18 18341900727128287910 21033648 29 18341608218318290904 22182313 1 18116729413114919481 23523766 6 17187557244791331583 23559900 14 17979063890995039787 24771750 20 18192998114637230879 25025965 108 15981467855339491238 3103668 31 18193267723157730263 4394409 98 18121502354705687806 4409770 3 18265601251331649349 44802255 64 18335154098121415540 5080951 261 17917138524619999414 508706 21 18200319956473200262 550186 7 17895491283425605177 59755656 520 18131083627150867145 6898599 12 18262522606290681412 70251023 43 16825597496730709219 9981440 41 18338218376724717137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.02 11.43 8.17 2.01 13.6 18.05 -0.29 -18.47 5.24 -7.56 4.73 -0.19 -1.24 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1436.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 13 48 57 29 41 43 11 55 52 1 14 53 71 22 3 66 25 68 33 54 5 18 20 37 16 49 63 4 21 70 62 38 56 12 72 17 34 40 44 8 65 19 36 23 47 50 46 30 69 64 51 26 10 39 60 31 6 67 59 28 35 45 24 15 32 27 42 7 9 58 61 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 12 0.27 13 -0.18 14 0.45 15 0.3 16 0.3 17 -0.33 19 0.05 2 -0.57 20 0.58 21 -0.15 22 0.45 25 0.28 27 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 47 0.27 5 -0.81 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 19 23 24 26 rings 5 1 8 29 32 33 rings 5 7 13 17 18 21 rings 6 18 21 27 28 30 31 rings 6 5 9 12 13 14 17 rings 6 6 9 10 11 15 16 rings 34 1 1 0 0 0 0 0 1 1