PC-Compounds ::= { { id { id cid 16288533 }, 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 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 17, 24, 25, 10, 18, 19, 12, 17, 38, 6, 7, 26, 27, 8, 28, 29, 9, 30, 31, 9, 11, 13, 12, 15, 32, 14, 33, 34, 35, 16, 36, 16, 17, 20, 21, 37, 39, 40, 41, 42, 43, 44, 22, 45, 23, 46, 24, 47, 24, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 12, bottom 15, below 32, 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 }, conformers { { x { { -8664, 10, -4 }, { 32831, 10, -4 }, { 35568, 10, -4 }, { -312, 10, -4 }, { -54713, 10, -4 }, { -4501, 10, -3 }, { -58288, 10, -4 }, { -38339, 10, -4 }, { -45876, 10, -4 }, { 23213, 10, -4 }, { -26614, 10, -4 }, { 12316, 10, -4 }, { -41845, 10, -4 }, { -22405, 10, -4 }, { 25807, 10, -4 }, { -29965, 10, -4 }, { -10111, 10, -4 }, { 45795, 10, -4 }, { 32928, 10, -4 }, { 23808, 10, -4 }, { 30085, 10, -4 }, { 26182, 10, -4 }, { 3246, 10, -3 }, { 30508, 10, -4 }, { 30642, 10, -4 }, { -49608, 10, -4 }, { -63561, 10, -4 }, { -50418, 10, -4 }, { -37964, 10, -4 }, { -66868, 10, -4 }, { -60297, 10, -4 }, { 19578, 10, -4 }, { -21275, 10, -4 }, { 10185, 10, -4 }, { 15038, 10, -4 }, { -47723, 10, -4 }, { -26707, 10, -4 }, { -1645, 10, -4 }, { 42448, 10, -4 }, { 54804, 10, -4 }, { 49184, 10, -4 }, { 27228, 10, -4 }, { 42359, 10, -4 }, { 27874, 10, -4 }, { 20439, 10, -4 }, { 31699, 10, -4 }, { 24465, 10, -4 }, { 35841, 10, -4 }, { 32974, 10, -4 }, { 20139, 10, -4 }, { 37429, 10, -4 } }, y { { 29779, 10, -4 }, { -39538, 10, -4 }, { 23526, 10, -4 }, { 13907, 10, -4 }, { -20729, 10, -4 }, { -13056, 10, -4 }, { -1131, 10, -3 }, { -3997, 10, -4 }, { -3007, 10, -4 }, { 16051, 10, -4 }, { 3193, 10, -4 }, { 2046, 10, -3 }, { 5194, 10, -4 }, { 11396, 10, -4 }, { 1087, 10, -4 }, { 1239, 10, -3 }, { 19056, 10, -4 }, { 20023, 10, -4 }, { 3789, 10, -3 }, { -6201, 10, -4 }, { -4823, 10, -4 }, { -19945, 10, -4 }, { -18567, 10, -4 }, { -26128, 10, -4 }, { -46651, 10, -4 }, { -29592, 10, -4 }, { -24284, 10, -4 }, { -7162, 10, -4 }, { -19819, 10, -4 }, { -4997, 10, -4 }, { -16882, 10, -4 }, { 18706, 10, -4 }, { 2458, 10, -4 }, { 31168, 10, -4 }, { 18184, 10, -4 }, { 6055, 10, -4 }, { 18783, 10, -4 }, { 4861, 10, -4 }, { 21723, 10, -4 }, { 26075, 10, -4 }, { 9657, 10, -4 }, { 41059, 10, -4 }, { 43503, 10, -4 }, { 41263, 10, -4 }, { -1498, 10, -4 }, { 922, 10, -4 }, { -2521, 10, -3 }, { -23327, 10, -4 }, { -57172, 10, -4 }, { -46221, 10, -4 }, { -4328, 10, -3 } }, z { { -7065, 10, -4 }, { 965, 10, -4 }, { 2919, 10, -4 }, { 7632, 10, -4 }, { 7392, 10, -4 }, { 16498, 10, -4 }, { -4202, 10, -4 }, { 6637, 10, -4 }, { -5117, 10, -4 }, { 279, 10, -4 }, { 8231, 10, -4 }, { 10178, 10, -4 }, { -15518, 10, -4 }, { -2259, 10, -4 }, { 463, 10, -4 }, { -14047, 10, -4 }, { -933, 10, -4 }, { -6902, 10, -4 }, { 2712, 10, -4 }, { -11097, 10, -4 }, { 12192, 10, -4 }, { -10923, 10, -4 }, { 12365, 10, -4 }, { 808, 10, -4 }, { -11208, 10, -4 }, { 337, 10, -3 }, { 12767, 10, -4 }, { 23973, 10, -4 }, { 21418, 10, -4 }, { -1673, 10, -4 }, { -13394, 10, -4 }, { -977, 10, -3 }, { 17644, 10, -4 }, { 9617, 10, -4 }, { 20548, 10, -4 }, { -24593, 10, -4 }, { -22219, 10, -4 }, { 12025, 10, -4 }, { -17205, 10, -4 }, { -5319, 10, -4 }, { -5952, 10, -4 }, { -6099, 10, -4 }, { 2654, 10, -4 }, { 11816, 10, -4 }, { -20287, 10, -4 }, { 21262, 10, -4 }, { -2025, 10, -3 }, { 21529, 10, -4 }, { -9267, 10, -4 }, { -14287, 10, -4 }, { -19116, 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 "00F88B1500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822055, 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 { 35605, 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 { "10669705 251 17538581198516579995", "108634 29 17822017561323916626", "10928967 22 17987801795848561343", "11421498 54 17346053237425920984", "11488393 25 18408611349002236674", "11595378 159 15985111807955161201", "11719270 70 18339352072213271680", "11991303 11 17830181564927212708", "12107183 9 17912380736154712161", "12363563 72 18267867189913980939", "12553582 1 17704067430201091401", "12596602 18 16915950762928741977", "13257819 37 17971777698828225956", "13402501 40 18189056567568181467", "13533116 47 18273214227472985499", "1361 87 18261685766167389615", "13911987 19 18046927136184633764", "13965767 371 11167359658125253154", "14659021 117 17112970765283421266", "14848160 33 18341044134102216447", "14863182 85 18263372558526893748", "14910302 57 17531234046769611039", "15537594 2 18059574749607694429", "15635459 17 18335422408495765057", "17134984 74 18054491772273426399", "17492 89 18339357453179617327", "17859628 70 18413111666747364202", "19319366 153 18129095809123085804", "20286276 3 18337676287026687701", "20567600 70 18190170201312625578", "20645477 70 18409161125626530425", "20693207 138 18041276565492380429", "20775530 9 18049730611335261194", "21033650 10 16226321504757661477", "21133410 32 16447903935984149706", "21285901 2 17894903070864886645", "21315759 227 18188761739317133647", "21344244 181 18057063470167877748", "21365058 27 18052271875181189036", "21521721 280 18127415781358347872", "221490 88 18337671906412623204", "22440779 20 16955960702452522713", "235170 7 18040991873627629381", "23557571 272 17385713721214434661", "23559900 14 18264195920625740617", "239999 70 18272097149017921444", "25222932 49 18126847320734532551", "345986 75 17561087986402504857", "3737641 26 18341906198510655197", "4280585 95 17830164707038007946", "44062 13 18048035173395403287", "57359948 33 17749381590484987789", "613672 6 18051395280714147910", "621550 34 18336823220669958941", "6433294 58 18410012156295926635", "6669772 16 18199191862233890156", "7399639 24 18191853729102313085", "9709674 26 18264480707127965469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 1202, 10, -2 }, { 475, 10, -2 }, { 137, 10, -2 }, { 133, 10, -1 }, { 314, 10, -2 }, { -2, 10, -2 }, { 469, 10, -2 }, { 4, 10, -2 }, { -793, 10, -2 }, { -73, 10, -2 }, { 58, 10, -2 }, { 33, 10, -2 }, { 161, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1052036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 37, 22, 14, 42, 27, 26, 35, 8, 13, 36, 15, 21, 10, 38, 18, 41, 25, 43, 20, 40, 11, 12, 24, 9, 45, 32, 23, 39, 30, 6, 19, 3, 16, 2, 17, 7, 44, 33, 1, 29, 34, 28, 4, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.41", "11 -0.15", "12 0.3", "13 -0.15", "14 0.09", "15 -0.14", "16 -0.15", "17 0.54", "18 0.27", "19 0.27", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.28", "3 -0.81", "33 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.73", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "5 5 6 7 8 9 rings", "6 15 20 21 22 23 24 rings", "6 8 9 11 13 14 16 rings" } } }, count { heavy-atom 25, 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 2 } } }