38668 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 17 9 8 8 8 7 7 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 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 22 23 23 24 19 20 13 34 12 17 38 8 10 12 11 13 9 14 11 15 17 25 26 16 13 27 18 28 19 29 20 21 30 31 19 32 22 23 33 24 35 24 36 37 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 13 3 7 12 27 3 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 -0.1567 -2.9136 1.0906 2.4095 1.9136 2.2751 -0.3571 1.6472 0.292 3.3899 -0.639 1.9273 0.9507 2.3993 -0.2539 -1.9756 2.9554 1.8453 0.5225 -3.0547 -2.1263 -4.3033 -3.3749 -4.4633 4.2249 3.7755 1.2228 3.4487 -1.2903 2.5954 3.7975 2.4676 -1.2946 0.6727 -5.1505 -3.4982 -5.435 1.6746 -4.6364 1.9019 3.0397 2.9165 0.8326 0.6017 1.5982 -0.6416 -0.7388 0.5603 0.4247 1.8436 1.8097 -1.8324 -1.974 0.2458 0.0184 -3.0596 -3.1284 1.0062 -0.6813 0.8365 -0.851 -0.0922 -0.0056 1.5748 1.0275 -1.8438 -2.039 -1.0126 0.0514 -3.9506 -1.2643 3.7274 1.4278 -1.5682 -0.223 0.4677 1.3878 1.2613 2.237 -0.0122 -3.008 -0.1889 0.9313 0.1651 0.54 -1.1359 0.4767 0.3618 1.529 0.1262 0.9334 -0.1608 -2.4854 0.4994 0.9144 0.2737 -1.1849 -0.3246 -1.7834 -1.353 -0.7115 -1.2889 2.2454 -0.1526 1.2592 -2.4422 -3.1845 0.4714 -1.5693 1.6912 0.0101 -2.5897 -1.8202 -3.8771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000970C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.6674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17899168080478809257 108634 29 17690828378078727207 10906281 52 17987530375870175752 12293681 160 18270973358029575080 12293681 25 17986131809948436486 12553582 1 17907002981575305139 13004483 165 17038365606834438627 13140716 1 18267281283840560387 13149001 5 18197512920076739516 13681431 1 17681261170801733083 14181834 199 18115012014343119402 14787075 74 18270386214699325338 16945 1 18408048407238037368 1813 80 17614006183561999847 20600515 1 17200781195122926336 20691752 17 18408880754567431337 21452121 99 18045781449346763666 22112679 90 17843121402960563281 22182313 1 17624148487428815956 2255824 54 18337378366720063747 22907989 373 17324924145317136141 229495 10 17755317664489824493 23419403 2 17337063806002256230 23557571 272 17615409594211038798 23558518 356 18057047024042191065 23559900 14 16630521838893228657 23598291 2 18126850391546061871 238 59 18409165523942216315 2748010 2 17620478342894304986 4409770 3 17400910299086159538 474 4 18335971056350645129 5262128 65 17561095733954151277 633830 44 18342744048273280909 6992083 37 16608857834868161354 7364860 26 18200008699691910651 81228 2 17394739817982191746 9981440 41 16981217880190559344 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.93 6.06 4.09 2.05 6.43 4.3 -1.12 -2 -3.32 -2.57 2.76 -0.81 -0.98 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 20 9 23 21 7 18 13 8 22 2 10 4 16 24 17 6 12 25 19 5 15 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.3 11 0.28 12 0.57 13 0.59 14 -0.15 15 -0.15 16 0.09 17 0.28 18 -0.15 19 0.18 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 28 0.15 29 0.15 3 -0.68 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.57 5 -0.68 6 -0.48 7 -0.7 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 6 16 20 21 22 23 24 rings 6 8 9 14 15 18 19 rings 7 6 7 8 9 11 12 13 rings 24 1 0 1 0 0 0 0 1 1