51397475 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 15 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 6 -1 1 1 1 1 2 2 3 4 5 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 22 3 4 6 7 14 16 13 17 15 29 16 18 19 19 20 18 22 21 22 21 32 33 14 15 23 17 24 16 25 26 27 28 20 30 21 31 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 13 3 14 15 23 1 1 14 2 17 13 24 2 1 15 5 16 13 25 2 1 16 2 8 15 26 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 -4.7284 -0.8366 -3.2357 -4.3426 -0.6513 -5.5655 -5.2317 1.2061 2.5885 2.7793 5.0412 5.5577 -2.2402 -2.028 -0.8388 -0.0211 -3.2648 2.4451 1.3435 3.2878 4.6322 4.1033 -2.5507 -1.8502 -0.6125 0.2152 -3.1223 -3.5193 -0.8407 0.5143 4.466 6.5291 5.255 -0.0954 0.7161 -0.5554 1.2903 -2.3202 0.2682 -1.1115 0.2848 1.8407 -1.5335 -0.8825 1.2916 -0.5992 0.8 -0.9211 -0.3291 1.2704 -0.2891 1.5633 0.6918 0.3584 -1.7388 -1.3017 1.4927 -0.4704 -1.0597 2.281 0.6213 -2.7223 2.251 -2.723 1.0255 2.2183 0.4604 -1.319 0.9871 -0.3369 0.5488 1.6675 -0.5434 -0.278 0.5205 -0.6226 0.0225 0.878 -0.0131 -0.5424 0.4433 -0.7189 -1.2768 -0.2496 0.1937 0.2484 0.3804 -0.4498 -0.7979 0.2931 1.4163 -1.5004 -1.6716 -2.1213 -0.3159 0.287 -0.7265 0.9647 1.1461 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310436300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.0929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18188481493476439216 11089746 13 16630519661940636104 11471102 20 18343860009725676588 12107183 9 17483130240696823011 12236239 1 16845855689239318590 12403259 415 18334575711665219933 12507560 40 18410009922880875044 12596602 18 17346881173491098626 12633257 1 18262787588381108240 13533116 47 17846218826391022674 13675066 3 18334577944768378949 14341114 176 18412551993780143233 14386348 63 18334859407213635022 14528608 73 10881407542632038970 14573314 32 18260266317539020871 14866123 147 17116639839832161018 15042514 8 17969230104442908547 15081414 286 18272370867521260416 15196674 1 18410571760511457164 15219456 202 18410007732864012614 15375358 24 18411411813697592734 15848702 151 18131075883446132167 17804303 29 18113340803786803221 17844677 252 18411985732312290108 1813 80 16877664556562771428 18186145 218 18343584023258247271 18222031 100 17022903488698792263 18785283 64 18263081192383275756 19141452 34 18410858797676979663 200 152 17917987287213886117 20645477 56 18334570278484085060 20645477 70 18201720618228008734 21033648 29 18336250293633992585 21267235 1 18271531897394305630 21279426 13 18120373159645701806 22854114 59 18410013234580001009 23402539 116 18272646849081305685 23559900 14 18336826493344763452 29717793 49 13551183369001202106 3004659 81 17968662602114277334 351380 180 18412261744448867489 3545911 37 18342738542050977480 465052 167 15647350662107724363 5104073 3 18189050902152981352 542803 24 16630526236738883345 59755656 215 18040994008616869183 602551 16 17240769505438719552 69090 78 18412542141225613911 8272917 22 17775292634033753766 9709674 26 18336828696726536702 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.48 12.1 1.74 1.04 1.64 0.26 0.04 -0.29 2.62 -0.89 0 0.88 -0.13 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.28 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.6 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 6 3 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.44 10 -0.57 11 -0.62 12 -0.9 13 0.28 14 0.28 15 0.28 16 0.54 17 0.28 18 0.11 19 0.04 2 -0.56 20 0.23 21 0.41 22 0.47 29 0.4 3 -0.55 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.55 5 -0.68 6 -0.95 7 -0.95 8 0.05 9 -0.57 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 14 1 12 cation 1 12 donor 1 2 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 10 11 22 cation 3 8 10 18 cation 3 8 9 19 cation 5 2 13 14 15 16 rings 5 8 9 18 19 20 rings 6 1 3 4 13 14 17 rings 6 10 11 18 20 21 22 rings 22 4 4 0 0 0 0 0 1 3