26538 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 25 7 30 31 4 5 6 7 8 19 9 11 10 12 20 21 22 23 24 13 26 14 27 15 28 16 29 17 32 18 33 17 34 18 35 36 37 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 4 3 7 8 19 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 0.1245 1.9052 0.0507 0.2754 1.1065 -1.3406 1.6574 -0.8304 1.1619 -1.8638 1.9351 -1.986 2.1163 -3.1228 2.8893 -3.2451 2.9799 -3.8134 0.2734 2.4607 1.721 -0.7072 -0.8042 -1.8347 0.0894 0.5307 -1.3635 1.9308 -1.5804 2.8446 1.8848 2.1924 -3.5653 3.5671 -3.7816 3.7252 -4.793 0.8696 3.7678 0.5322 1.9107 -0.548 -0.0696 2.5346 2.9393 -1.0457 0.0693 -0.9556 -0.7132 -2.0225 -0.4749 -1.9326 -1.2572 -2.466 -1.1381 1.7485 1.8296 2.7577 3.8532 3.2233 2.5702 0.0747 -0.7021 0.5711 -0.5577 -0.8491 4.104 3.5725 -2.4323 -0.3836 -2.2734 -1.7779 -3.2241 -1.563 -1.847 0.7041 -0.4459 0.3051 -0.1318 -0.1652 -0.0403 -0.0247 1.1435 1.0939 -1.1437 -1.1888 1.4276 1.3478 -0.8595 -0.9347 0.4262 0.3336 1.39 0.1966 -1.1109 0.5661 -1.0823 0.1946 -2.4009 1.9526 1.9123 -2.1509 -2.1832 0.4968 1.7042 2.4306 2.3355 -1.6369 -1.7226 0.6484 0.5317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000067AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.7207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18126306335154250249 11578080 2 17968087586600755372 12326174 3 18265329684628232245 12423570 1 13060510619637826533 12553582 1 18339367361690560487 12707595 3 18335699421054637671 12788726 201 17902518081775923443 13083527 12 18194934517759015906 13140716 1 18050283971032301472 13149001 5 17902481853785479917 13275264 69 18120938304385453074 13299463 15 16660942005571219251 13538477 17 17684377152800877710 13681431 1 18334855034636377548 14178342 30 17831311853936697051 14617773 55 17753348473413030562 14787075 74 18260838137333404094 14817 1 11806958594016002076 15309172 13 17759796340163474393 15502708 68 18121209050486651632 15852999 172 17609203903460517707 15906896 17 17686903808862080169 16945 1 18339080500950837588 1813 80 18200606799600036958 18981168 100 9727344796621638525 19868273 325 18266737970050185550 20361792 2 18411696552438440023 20645477 70 18266731558329138455 21296965 67 18338796715276583255 21524375 3 17692527136328140717 21731516 1 18337392643117580435 22112679 90 18125465049512512184 23419403 2 17535706876987470284 23557571 272 18125432009030905970 23598288 3 18049450244538825158 23598294 1 18051142397313218442 23728640 28 17183611105638020795 2748010 2 18197477551058122920 298252 57 16483053324883340708 3250762 1 18189872293363928341 404807 78 15883157697932137903 4340502 62 17904487651553793947 474 4 17981612876876446689 497634 4 14541489200158156636 5845 1 9766325507351418494 6138700 20 18340211907797525308 633830 44 17840603809112297301 6442390 28 16760583876759975464 7364860 26 18269559501618073255 81228 2 17908974418349373193 81539 233 18048308135414799325 90316 7 18053951657890431979 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.58 5.1 3.47 1.42 2.17 4.07 0.07 -4.27 -0.41 -2.41 -0.6 0.07 -0.42 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 766.293 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 7 3 11 5 6 2 8 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.99 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 0.57 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 -0.14 6 -0.14 7 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 1 8 hydrophobe 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings 18 1 0 1 0 0 0 0 1 1