PC-Compounds ::= { { id { id cid 15051746 }, 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 }, element { o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 9, 12, 12, 19, 14, 18, 24, 19, 23, 24, 10, 11, 28, 13, 15, 11, 12, 26, 13, 27, 14, 29, 30, 16, 16, 17, 18, 20, 31, 21, 22, 21, 23, 32, 33, 34, 35, 36, 25, 37, 38, 39 }, order { single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, 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 }, conformers { { x { { 18346, 10, -4 }, { 32159, 10, -4 }, { 10011, 10, -4 }, { -16165, 10, -4 }, { 26041, 10, -4 }, { -53213, 10, -4 }, { -9002, 10, -4 }, { 28153, 10, -4 }, { 6341, 10, -4 }, { 1981, 10, -3 }, { 13705, 10, -4 }, { 19812, 10, -4 }, { 8152, 10, -4 }, { 8352, 10, -4 }, { -5599, 10, -4 }, { -496, 10, -3 }, { -18111, 10, -4 }, { -16467, 10, -4 }, { 33986, 10, -4 }, { -29671, 10, -4 }, { -28841, 10, -4 }, { 47355, 10, -4 }, { -4263, 10, -3 }, { -17293, 10, -4 }, { -30272, 10, -4 }, { 19096, 10, -4 }, { 8655, 10, -4 }, { 31041, 10, -4 }, { 15101, 10, -4 }, { -123, 10, -3 }, { -18788, 10, -4 }, { -37828, 10, -4 }, { 55283, 10, -4 }, { 47822, 10, -4 }, { 48736, 10, -4 }, { -42678, 10, -4 }, { -3861, 10, -3 }, { -32218, 10, -4 }, { -29777, 10, -4 } }, y { { 13772, 10, -4 }, { -4011, 10, -4 }, { -19383, 10, -4 }, { -22601, 10, -4 }, { -7815, 10, -4 }, { 11237, 10, -4 }, { -34542, 10, -4 }, { 18526, 10, -4 }, { 20265, 10, -4 }, { 7224, 10, -4 }, { 20686, 10, -4 }, { 2602, 10, -4 }, { 28864, 10, -4 }, { -7239, 10, -4 }, { 12838, 10, -4 }, { -1168, 10, -4 }, { 18923, 10, -4 }, { -9017, 10, -4 }, { -8764, 10, -4 }, { 11125, 10, -4 }, { -2793, 10, -4 }, { -15456, 10, -4 }, { 17538, 10, -4 }, { -27609, 10, -4 }, { -23201, 10, -4 }, { -798, 10, -4 }, { 22157, 10, -4 }, { 17508, 10, -4 }, { 36961, 10, -4 }, { 33656, 10, -4 }, { 29762, 10, -4 }, { -8822, 10, -4 }, { -8256, 10, -4 }, { -2391, 10, -3 }, { -19197, 10, -4 }, { 2856, 10, -3 }, { -24869, 10, -4 }, { -29576, 10, -4 }, { -12904, 10, -4 } }, z { { 6824, 10, -4 }, { 345, 10, -4 }, { 603, 10, -4 }, { 3143, 10, -4 }, { 22294, 10, -4 }, { 8536, 10, -4 }, { -15674, 10, -4 }, { -20408, 10, -4 }, { 3345, 10, -4 }, { -16477, 10, -4 }, { -19715, 10, -4 }, { -2072, 10, -4 }, { -8381, 10, -4 }, { 637, 10, -4 }, { 3943, 10, -4 }, { 3111, 10, -4 }, { 5366, 10, -4 }, { 3939, 10, -4 }, { 13038, 10, -4 }, { 6174, 10, -4 }, { 5511, 10, -4 }, { 14105, 10, -4 }, { 7765, 10, -4 }, { -9931, 10, -4 }, { -16019, 10, -4 }, { -23702, 10, -4 }, { -29154, 10, -4 }, { -30132, 10, -4 }, { -5843, 10, -4 }, { -11409, 10, -4 }, { 6018, 10, -4 }, { 6521, 10, -4 }, { 11933, 10, -4 }, { 7195, 10, -4 }, { 2429, 10, -3 }, { 8259, 10, -4 }, { -9159, 10, -4 }, { -24721, 10, -4 }, { -1961, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E5ABE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 988156, 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 { 46283, 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 { "10062212 137 18409165528194790707", "10756046 70 18260833691324665684", "10863032 1 17314534671152387793", "11578080 2 17973409304758031844", "12160290 23 17773329022410432707", "12403259 327 17560504119810886162", "12422481 6 17543909010097046209", "12633257 1 17986650633244088450", "12788726 201 18056485191006840375", "13140716 1 18410572915836567729", "133893 2 17314778805910046264", "13583140 156 17241064175014204745", "13836976 161 18339645538939041693", "14863182 85 18127422163330725703", "14955137 171 18261965041708602498", "15849732 13 18334854961584847713", "16752209 62 18129386050302166399", "16945 1 18270954644492971808", "17349148 13 18411695461859346017", "17980427 23 18270386291676452940", "1813 80 17605279480526674306", "20600515 1 17917991655027471296", "20645476 183 17970369172328518457", "20905425 154 17554603281016592145", "21033648 29 17984681351651935952", "22112679 90 18408039624140543716", "22149856 69 17913232875526921377", "22182313 1 17832140524388600151", "23184049 29 18127119994948407851", "23419403 2 17043944911085739808", "23557571 272 17417254367244026169", "23558518 356 17685793705634384572", "23559900 14 18060151929426389044", "23598288 3 18266753552529574239", "23598291 2 18260267485764973855", "25147074 1 18335984275969584980", "266924 78 17096088116145878070", "2748010 2 17616255775693065437", "312423 11 18188773975921358363", "34934 24 18262248801866675892", "352729 6 18341626914536698603", "465052 167 17968676938382380473", "6992083 37 18337101289678925418", "7471813 234 17982146096876321774", "7615 1 18263922301160084223", "90525 40 18267885993697482351", "9981440 41 17467637439131022808", "9999458 23 16732997396638889553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46344, 10, -2 }, { 695, 10, -2 }, { 341, 10, -2 }, { 174, 10, -2 }, { 174, 10, -2 }, { 112, 10, -2 }, { -52, 10, -2 }, { 21, 10, -2 }, { 293, 10, -2 }, { 109, 10, -2 }, { -163, 10, -2 }, { -109, 10, -2 }, { 1, 10, -1 }, { -288, 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 { 102463, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2435, 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 { 1, 32, 23, 31, 13, 3, 5, 16, 28, 7, 9, 17, 4, 26, 25, 22, 6, 19, 10, 8, 15, 24, 27, 2, 14, 12, 29, 21, 11, 30, 20, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.26", "10 -0.04", "11 -0.04", "12 0.72", "13 0.46", "14 0.42", "15 0.1", "16 0.09", "17 -0.15", "18 0.08", "19 0.66", "2 -0.43", "20 0.09", "21 -0.15", "22 0.06", "23 0.42", "24 0.66", "25 0.06", "26 0.1", "27 0.1", "28 0.36", "3 -0.57", "31 0.15", "32 0.15", "36 0.06", "4 -0.23", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.68", "9 -0.49" } }, { 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 { 56, 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 { "9", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "6 1 9 12 14 15 16 rings", "6 15 16 17 18 20 21 rings", "7 1 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }