PC-Compound ::= { id { id cid 4104845 }, atoms { aid { 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 }, element { br, s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 12, 15, 18, 25, 18, 22, 15, 22, 40, 8, 9, 13, 31, 10, 32, 33, 12, 34, 35, 11, 36, 37, 12, 14, 16, 17, 15, 18, 19, 38, 20, 39, 21, 41, 21, 42, 43, 23, 24, 44, 45, 26, 27, 46, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 31, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 81306, 10, -4 }, { -247, 10, -3 }, { 13351, 10, -4 }, { -7088, 10, -4 }, { 23428, 10, -4 }, { 18591, 10, -4 }, { -42598, 10, -4 }, { -4068, 10, -3 }, { -29938, 10, -4 }, { -29094, 10, -4 }, { -16988, 10, -4 }, { -17602, 10, -4 }, { -54976, 10, -4 }, { -372, 10, -3 }, { 5153, 10, -4 }, { -58853, 10, -4 }, { -62424, 10, -4 }, { 328, 10, -4 }, { -7023, 10, -3 }, { -73802, 10, -4 }, { -77704, 10, -4 }, { 26848, 10, -4 }, { 41235, 10, -4 }, { 51006, 10, -4 }, { 18032, 10, -4 }, { 53839, 10, -4 }, { 57037, 10, -4 }, { 62897, 10, -4 }, { 66094, 10, -4 }, { 69024, 10, -4 }, { -44042, 10, -4 }, { -3833, 10, -3 }, { -49848, 10, -4 }, { -29305, 10, -4 }, { -30565, 10, -4 }, { -26728, 10, -4 }, { -32291, 10, -4 }, { -53203, 10, -4 }, { -59474, 10, -4 }, { 22869, 10, -4 }, { -73246, 10, -4 }, { -79617, 10, -4 }, { -86554, 10, -4 }, { 43846, 10, -4 }, { 42226, 10, -4 }, { 17603, 10, -4 }, { 28433, 10, -4 }, { 1209, 10, -3 }, { 49101, 10, -4 }, { 54812, 10, -4 }, { 65068, 10, -4 }, { 70779, 10, -4 } }, y { { -28147, 10, -4 }, { -7141, 10, -4 }, { 32333, 10, -4 }, { 40999, 10, -4 }, { -13479, 10, -4 }, { 8566, 10, -4 }, { -478, 10, -4 }, { 10897, 10, -4 }, { -9358, 10, -4 }, { 202, 10, -2 }, { 12494, 10, -4 }, { -863, 10, -4 }, { -8799, 10, -4 }, { 17597, 10, -4 }, { 7982, 10, -4 }, { -11296, 10, -4 }, { -13922, 10, -4 }, { 31159, 10, -4 }, { -18949, 10, -4 }, { -21575, 10, -4 }, { -24089, 10, -4 }, { -1948, 10, -4 }, { 2715, 10, -4 }, { -4826, 10, -4 }, { 4555, 10, -3 }, { -177, 10, -4 }, { -16305, 10, -4 }, { -7152, 10, -4 }, { -23282, 10, -4 }, { -18706, 10, -4 }, { 4436, 10, -4 }, { 6764, 10, -4 }, { 16828, 10, -4 }, { -15988, 10, -4 }, { -15762, 10, -4 }, { 26729, 10, -4 }, { 26604, 10, -4 }, { -768, 10, -3 }, { -12056, 10, -4 }, { 17653, 10, -4 }, { -20955, 10, -4 }, { -25585, 10, -4 }, { -30061, 10, -4 }, { 1484, 10, -4 }, { 13464, 10, -4 }, { 51767, 10, -4 }, { 44821, 10, -4 }, { 49964, 10, -4 }, { 88, 10, -2 }, { -19961, 10, -4 }, { -3452, 10, -4 }, { -32268, 10, -4 } }, z { { 20801, 10, -4 }, { -8446, 10, -4 }, { 5505, 10, -4 }, { -218, 10, -4 }, { -15322, 10, -4 }, { -8464, 10, -4 }, { -2411, 10, -4 }, { 7929, 10, -4 }, { -3336, 10, -4 }, { 3962, 10, -4 }, { -301, 10, -4 }, { -3797, 10, -4 }, { 372, 10, -4 }, { -1595, 10, -4 }, { -5927, 10, -4 }, { 1352, 10, -3 }, { -10231, 10, -4 }, { 1153, 10, -4 }, { 16075, 10, -4 }, { -7673, 10, -4 }, { 5478, 10, -4 }, { -12916, 10, -4 }, { -14559, 10, -4 }, { -5924, 10, -4 }, { 8419, 10, -4 }, { 6837, 10, -4 }, { -10864, 10, -4 }, { 14829, 10, -4 }, { -2872, 10, -4 }, { 9976, 10, -4 }, { -12154, 10, -4 }, { 17819, 10, -4 }, { 8985, 10, -4 }, { 5394, 10, -4 }, { -12222, 10, -4 }, { 1244, 10, -3 }, { -4352, 10, -4 }, { 22041, 10, -4 }, { -20521, 10, -4 }, { -6887, 10, -4 }, { 26316, 10, -4 }, { -15923, 10, -4 }, { 7469, 10, -4 }, { -25151, 10, -4 }, { -12618, 10, -4 }, { -573, 10, -4 }, { 11702, 10, -4 }, { 16474, 10, -4 }, { 1071, 10, -3 }, { -20849, 10, -4 }, { 24817, 10, -4 }, { -6805, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003EA28D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 796628, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40653, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 11887959852659450983", "10369192 42 10519982669246037203", "10411042 1 18413111658104968133", "11297750 10 18335128813027354669", "11828532 37 18188211013172972994", "11963148 33 17836082651906339263", "12035758 1 17489583459440110670", "12166972 35 17894638062549949324", "12218070 45 16987983011895743495", "12758862 65 18271811250261969074", "13668630 136 17240481411833548538", "13782708 43 18041279954364203015", "13862211 1 18411705400239628247", "14251757 52 11815897860000375314", "15183329 4 14562525167672327511", "15188451 53 18187640272523013046", "15927050 60 17623854926108030484", "16990366 60 18335420213794188579", "16993427 108 18335692815495085650", "17980427 23 12607396698549385697", "19309040 13 12319445585798647428", "1979834 28 17274832346050887604", "20028762 73 17989214789055545119", "2026 5 17894910737614405019", "21344244 78 17203056260975407969", "21639891 77 18336537218687169580", "21792934 111 18130790075585865681", "21987483 16 18267017435061752274", "2215653 11 13767931213113747214", "23522609 53 17979677621007132717", "23559900 14 17751085915233724461", "23569943 247 18334577958582475987", "25019877 29 16702300152539992406", "255183 313 17275095128834489438", "32027 91 18263648531972037147", "3383291 50 18408606976383807259", "3986486 107 12901544611885359574", "406291 66 18187643579337134178", "4340502 62 15769782346785858846", "4403749 210 13039184810987968781", "474113 269 18335974307862798343", "5104073 3 18201445782711867496", "5718773 13 18334575741466259675", "59682541 52 14490465379370088282", "6126387 218 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"2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 35, 49, 36, 46, 53, 11, 34, 28, 38, 32, 17, 42, 15, 10, 52, 26, 22, 40, 51, 31, 50, 25, 44, 24, 45, 30, 5, 2, 33, 13, 3, 29, 9, 27, 41, 43, 16, 47, 37, 12, 18, 48, 7, 39, 8, 23, 19, 20, 21, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.11", "10 0.18", "11 -0.18", "12 -0.14", "13 -0.14", "14 -0.09", "15 0.1", "16 -0.15", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.57", "23 0.2", "24 -0.14", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 0.11", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.49", "7 0.14", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 11 12 14 15 rings", "6 13 16 17 19 20 21 rings", "6 24 26 27 28 29 30 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }