2310016 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 20 21 21 22 23 23 23 24 24 25 25 27 27 28 19 18 21 6 7 8 18 22 26 10 12 11 13 15 16 10 11 14 29 30 31 32 33 34 35 36 18 26 19 37 20 38 19 20 23 39 22 24 25 40 41 42 27 43 28 44 28 45 46 1 1 1 1 1 1 2 1 3 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 6.2266 -3.5245 2.009 -3.5852 -2.3585 0.9331 1.7391 3.3347 -0.638 -0.3515 0.4723 1.2308 2.8882 -1.9047 4.0556 3.9397 5.9717 -2.9884 5.3717 5.2558 -4.6992 -4.5788 7.3789 -5.6583 -5.4503 -2.1539 -6.5084 -6.4074 -1.142 0.3066 1.7536 1.8408 0.3166 2.5441 3.5518 3.4664 3.5847 3.3926 5.7067 7.6871 7.4849 8.0724 -5.7429 -5.3802 -7.2578 -7.0772 1.1587 -0.1833 -0.3091 -0.2638 -4.2153 0.6192 -1.7042 0.1506 -1.2271 0.2025 -2.1724 2.0968 -2.6798 -1.6672 0.4027 0.3585 1.0654 -0.7269 0.8592 0.8149 0.7949 0.6188 1.5545 1.6561 1.331 -3.0734 2.3489 2.19 0.9436 -3.2431 2.3647 2.3976 2.7002 -3.7196 -2.5354 -2.5691 0.241 0.1672 0.9699 1.6589 2.5393 0.8502 1.7851 1.2145 3.0206 2.7373 2.3431 1.5972 -0.1535 -0.98 0.1296 -0.1191 -0.114 -0.225 -0.0091 -0.0494 -0.0447 -0.1608 -0.1507 0.0599 0.9453 -1.4675 -0.3684 0.078 0.8738 -1.539 0.7997 -0.5821 -0.4881 1.3567 -1.4344 0.0981 0.491 -0.8866 -0.0353 -0.0166 -1.0846 0.697 -0.127 -0.1145 0.708 -1.0736 1.913 -2.3875 -2.5156 -1.5344 -0.0213 -0.0169 2.4314 -2.5121 0.9015 -1.5444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00233F8000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.0198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676213463706562321 10006869 2 18271238301666503176 105312 117 18411422821477577503 10906281 52 18341058449112078532 11089746 13 17632293462986632648 11578821 258 18122343743469273708 12293681 160 17846216614577415337 12422481 6 17748819705393116636 12616971 3 17240757419933595502 12788726 201 17632024026560757601 14068700 675 10663817473235564715 14118638 360 18412821396253047271 14394314 77 18129670686671077233 14556957 393 13829860157038004707 14790565 3 18267029345222224345 15081414 286 18337681814675705341 15183329 4 18410007741011465629 15238133 3 18259705618776346204 1601671 61 18407761452072928620 18608769 82 18339647866811679963 20511986 3 18272075085375048835 20642791 178 18043542805144792700 21033648 144 18261952952156301471 21033648 29 17386570129746426413 21033650 10 14979685338987516155 21150785 3 14405180681798517160 21279426 13 18271257057904983022 21298829 104 18341615859207372521 21421861 104 17749940060756130314 21424621 283 18271812272469284481 23522609 53 17604445105946700780 23559900 14 18271258174865317118 23569914 152 16839682829224408740 249057 25 17459472332549046582 2748736 6 18410289207403457869 2838139 119 18059855017698750537 34934 24 18410009935908383390 350125 39 18337679723781090459 3663271 9 16443069430105014672 3862424 121 13613083765376088901 4015057 19 16343420708390551443 465052 167 9295282855081471312 504843 32 18261108591582879723 5104073 3 18334295344890688715 5385378 56 18336550404315181435 59682541 52 17131840811576996830 6086070 43 17703503372446619706 6328613 192 18338239366203849628 7226269 152 18342742926806944304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567 18.16 3.15 1.42 3.95 3.19 -0.4 -16.33 -0.78 -2.83 -0.03 0.8 -0.68 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.155 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 -0.15 11 -0.15 12 0.14 13 0.14 14 0.11 15 -0.15 16 -0.15 17 -0.14 18 0.33 19 0.18 2 -0.08 20 -0.15 21 0.04 22 0.23 23 0.14 24 -0.15 25 -0.15 26 0.49 27 -0.15 28 -0.15 29 0.15 3 -0.3 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 -0.04 7 -0.04 8 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 18 21 22 rings 6 21 22 24 25 27 28 rings 6 3 6 7 9 10 11 rings 6 8 15 16 17 19 20 rings 28 0 0 0 0 0 0 0 1 1