46902356 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 30 31 31 32 12 16 51 21 7 12 13 8 20 21 11 18 43 9 11 33 9 10 34 35 36 12 16 37 14 15 38 39 15 17 40 41 19 42 18 22 23 44 45 46 47 48 49 24 25 50 26 52 27 28 26 53 54 29 30 31 55 32 56 57 58 59 32 60 61 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 7 4 9 11 33 1 1 8 5 9 10 34 1 1 10 8 12 16 37 1 1 16 2 19 10 42 2 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 -0.6144 -3.0428 -3.3956 1.0512 -1.9302 3.3846 1.5073 -0.9756 0.3874 -0.8677 2.7934 -0.153 1.7215 3.6153 3.2488 -2.2236 4.7443 4.5734 -2.0775 -1.6206 -3.0804 5.8999 5.5041 -3.9907 6.8375 6.6405 -3.8272 -5.0311 -4.7042 -2.7216 -5.9082 -5.7448 1.7074 -1.3203 0.6417 0.341 -0.2356 1.3187 1.4413 3.6601 3.669 -2.7513 3.0102 -1.473 -3.0633 -1.6229 -0.5709 -2.154 -1.9674 6.068 -2.6399 5.3531 7.7296 7.382 -5.1676 -4.5912 -2.7605 -2.7907 -1.7474 -6.7181 -6.4276 -2.86 -2.6014 0.2954 -1.5941 -0.1156 0.5118 -1.0246 -0.9031 -0.1778 -2.343 -0.2893 -2.3142 -1.2371 -0.3329 -1.1491 -3.0441 0.4881 1.0081 -4.5539 0.0817 0.4251 0.8416 1.8672 1.2279 1.701 2.205 2.6076 0.5861 3.3456 3.3203 1.3241 2.7038 -1.8805 -0.9563 0.0258 0.8144 -2.9182 -0.2627 -1.9517 -0.7211 -2.155 -2.7798 0.7151 -4.9424 -5.0304 -4.8699 0.3056 0.9429 -0.7767 0.4562 -2.9067 2.2591 1.9771 2.8706 -0.4888 4.4211 4.402 3.1606 2.9699 0.8243 3.2782 1.7693 -1.5711 -2.1601 0.7324 -0.3852 -1.329 -0.562 -1.1379 -1.1726 -0.5855 -0.3921 0.7687 2 0.7126 1.8949 -0.4968 0.4501 -0.8372 -0.5599 1.0325 -0.9778 1.1751 -1.4327 -0.1456 0.5914 -0.6925 -0.0223 0.5259 0.7726 -0.7304 1.321 1.4443 -1.2207 -2.1781 -2.2223 -0.7052 -1.2763 2.3019 2.7813 2.8151 1.7758 0.4259 -2.2456 0.2645 -0.5184 -1.5055 1.2013 1.4405 1.609 2.1768 -2.402 -2.433 1.1472 -1.1269 0.4379 0.8803 -0.5611 -1.8115 -0.3743 1.8442 2.0635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAC5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.028 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10692045 39 18262514767980218682 10721379 63 17844542002740005134 11049842 53 18128518385130572194 11115154 58 17833818749350392919 11135609 201 18410854360822743553 11578080 2 18059592285785772790 11720765 8 16984630369515138094 12107183 9 18263913355587661090 12390115 104 18272657844097408427 12596602 18 17822013073331161193 12788726 201 18265041617130813339 12892183 10 17168707410412474997 13540713 5 18265031618193805754 13583140 156 16950554442343126359 13782708 43 12829485935599952544 13828863 39 18333735685018858929 14395042 24 18262527026238419539 1454969 45 18411981356874180341 14790565 3 18340771429586452489 14848178 5 10665238050574311521 14849402 71 18050293561388844274 14950920 106 17024022658065101233 15021287 119 17607220109712105202 15131766 46 15287920413792815398 15163728 17 18201722795311983015 15183329 4 14692576485316293233 15188451 53 12901552351263264385 15238133 3 18201708528000175936 15297060 5 18131073727514760024 15338160 23 18338239366303349003 15513586 35 17389399417208262140 15684389 69 18411141342938849929 16126227 98 18341900709590203329 16993089 31 14274004474197741168 17349148 13 11459009532861803993 18222031 100 11024106534610310108 18393751 57 18335990783641662593 19319366 153 18041273288210976322 19377110 9 18187081745916408345 19438510 23 18410012161181445752 20775438 99 9218663288859298041 21033650 10 17560794446493582195 21120745 212 18194963183004206871 21424621 283 18272939288635029249 21756936 100 18342735226009190527 21796203 349 17026262299290790762 21814621 53 18060132181477991986 23559900 14 17988077773820975102 23569914 152 16267733403669671068 283562 15 18191018104728975635 2838139 119 18201710761262298304 3004659 81 11239990131806709860 3552219 110 17970350545472646199 3610482 184 18115041821753641036 38570 142 18114197306623855534 392239 28 16805609182791099401 4098825 35 18272939314942955294 437795 70 15338840811562282817 44802255 64 17559684022213835684 50009960 94 16519381117215967041 5104073 3 17604982797476924992 5171179 24 17770777123982290072 5219985 13 18341614750894242053 5252454 2 18410001118197983248 59755656 520 18410294692224186838 6034566 193 18337101277390155373 6700243 42 17480900779335209558 7808743 9 18412823590300281704 7970288 3 8574415522245841385 960060 61 12103265102053782985 9849439 229 18198341750223888213 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 15.07 4.28 1.73 12.5 2.22 -0.21 -16.88 -2.25 -5.33 0.18 0.12 0.25 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1379.397 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 24 12 15 19 25 21 4 22 20 3 8 23 13 6 10 5 14 2 17 11 7 18 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.06 11 -0.33 12 0.57 13 0.3 14 -0.18 15 0.18 16 0.28 18 -0.15 2 -0.68 20 0.3 21 0.54 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 4 -0.66 43 0.27 5 -0.66 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.03 60 0.15 61 0.15 7 0.48 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 cation 1 6 donor 5 6 11 14 17 18 rings 6 17 18 22 23 25 26 rings 6 24 27 28 29 31 32 rings 6 4 7 11 13 14 15 rings 6 4 7 8 9 10 12 rings 32 4 4 0 0 0 0 0 1 2