457964 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 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 16 55 20 56 22 57 24 58 6 7 9 12 8 17 19 11 13 25 14 15 26 10 27 28 11 16 29 30 31 18 32 33 15 34 35 20 22 23 36 37 18 24 21 38 39 40 41 42 43 44 21 45 46 47 48 49 50 51 52 53 54 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 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 5 6 9 7 12 2 1 6 5 17 8 19 2 1 7 5 13 11 25 2 1 8 6 15 14 26 2 1 10 9 11 16 29 1 1 14 8 20 22 23 1 1 16 1 10 18 24 1 1 20 2 14 21 45 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 3.8297 -4.8042 -3.1355 5.4422 0.7303 -0.8185 1.0252 -1.6515 1.7578 3.0403 2.5468 1.1592 0.2959 -3.2208 -1.2205 3.6115 -1.1933 2.6011 -1.1796 -3.5767 -2.4874 -3.7564 -3.9646 4.9692 0.6574 -1.3339 1.5288 1.847 3.7869 2.7866 3.0022 1.0592 0.5065 0.5179 0.6221 -1.7132 -1.5538 -0.4043 -1.2942 2.6445 2.8383 -1.1177 -0.5351 -2.1968 -3.73 -2.8324 -2.2854 -4.8439 -3.5117 -3.8724 -3.5959 -5.0366 4.927 5.7035 4.4423 -4.6442 -3.4674 4.9555 1.7564 1.5158 0.9164 0.9508 -0.132 0.0321 -1.6371 -0.5508 0.1327 -0.4734 -1.7996 0.7827 -2.1791 -0.3509 -1.9956 0.4753 1.5256 0.6244 -0.7348 0.9245 1.9859 -0.21 -1.5589 -0.0005 -2.2194 0.0539 -0.4093 1.1926 -0.6491 -2.6349 -2.0368 1.8352 0.6468 -3.245 -1.6811 -2.2932 -2.7055 2.2213 1.6916 -0.2393 1.5048 -1.8202 -0.4376 -0.518 0.6647 2.9066 2.2853 -0.0824 -1.0884 -2.4538 -1.8093 -1.3476 -0.9805 -0.0506 1.6368 1.987 1.0016 0.8226 0.5482 0.148 -2.2765 -1.5136 0.5319 0.889 0.3016 -0.3321 1.6446 1.0217 0.3912 -0.6906 -0.9132 -0.2537 -0.7268 -0.0542 1.1558 -1.1984 2.1974 0.5725 0.4866 -1.7074 0.3582 -0.5806 1.1563 -1.1851 2.5683 1.9004 1.8048 1.0609 -0.5736 -0.4067 -1.5556 -1.0411 -1.832 -1.6589 0.0388 0.866 2.2375 -1.8723 -1.8093 2.0973 3.03 2.5321 1.6248 0.9755 -0.5461 -1.7392 -2.3131 -0.2663 1.3557 0.4521 -1.0647 0.2302 1.294 -0.6872 -3.1863 -2.3451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006FCEC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.5854 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18343300357716639225 10646746 165 18272932704676809824 10759866 29 18409450250193456234 10863032 1 18408600353263869155 10948715 1 18410576201576394954 11578080 2 10663248935171489155 11640471 11 18334011739593698766 121448 382 18202284735916740034 12173636 292 18341329998978621725 12236239 1 18260551116883812864 12403259 415 18059859497275806904 12403814 3 17894347779185904309 12553582 1 17988634216555343315 12633257 1 16226047838015345480 12788726 201 17345479180650097233 128620 24 18273216421314991651 12892183 10 14418130690705321569 13224815 77 18412262826617069995 13583140 156 17530961406044716987 14289901 80 16660638557483488315 14787075 74 18043529628164256875 15183329 4 18339655456171476982 15209294 21 14851877028620240951 15788980 27 17275105033128851700 1601671 61 18113899360305295988 16752209 62 17917418809389966179 16945 1 18058995276809901827 17349148 13 18113617897902140344 17492 54 18337660984421631117 18186145 218 17822289033479809499 19862831 5 17561083600813659506 200 152 18131071536886156104 20715895 44 17977656516644840197 21033648 144 17677054663000236932 22393880 68 17917985066584165605 231179 274 17240765077738893636 23379529 103 16269088323806194359 23402539 116 17917991676786753980 23493267 7 18408884048949805171 23557571 272 18343028825821314319 23559900 14 17775567572523699408 296302 2 17313105254501738170 4325135 7 18041007262906667163 4340502 62 17604726448074720369 474 4 17894919524536236288 5104073 3 18408321073010016907 633830 44 17917987291287567008 9981440 41 17183065185905466384 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 8.84 1.99 1.66 3.63 0.35 0.13 -2.6 2.91 -0.66 -0.02 -0.31 -0.1 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.086 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 16 0.28 2 -0.68 20 0.28 22 0.28 24 0.28 3 -0.68 4 -0.68 55 0.4 56 0.4 57 0.4 58 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 5 6 7 8 13 15 rings 6 6 8 14 17 20 21 rings 8 5 7 9 10 11 12 16 18 rings 24 8 8 0 0 0 0 0 1 1