PC-Compounds ::= { { id { id cid 69553079 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 14, 14, 37, 38, 15, 20, 5, 6, 7, 21, 8, 22, 23, 9, 24, 25, 10, 11, 26, 9, 27, 28, 29, 30, 14, 31, 32, 12, 13, 15, 17, 16, 33, 18, 18, 34, 19, 35, 36, 20, 39, 40 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 11, below 26, 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 }, conformers { { x { { 3196, 10, -4 }, { -5145, 10, -4 }, { 36033, 10, -4 }, { -2259, 10, -3 }, { -20018, 10, -4 }, { -35656, 10, -4 }, { -11262, 10, -4 }, { -3383, 10, -3 }, { -439, 10, -2 }, { -15268, 10, -4 }, { 1654, 10, -4 }, { 13125, 10, -4 }, { 1754, 10, -4 }, { -4821, 10, -4 }, { 24873, 10, -4 }, { 13289, 10, -4 }, { 13301, 10, -4 }, { 24692, 10, -4 }, { 24786, 10, -4 }, { 35787, 10, -4 }, { -24558, 10, -4 }, { -16003, 10, -4 }, { -13025, 10, -4 }, { -40931, 10, -4 }, { -33939, 10, -4 }, { -10273, 10, -4 }, { -35511, 10, -4 }, { -34836, 10, -4 }, { -50368, 10, -4 }, { -50361, 10, -4 }, { -17677, 10, -4 }, { -24282, 10, -4 }, { -6958, 10, -4 }, { 13462, 10, -4 }, { 4893, 10, -4 }, { 33602, 10, -4 }, { 1357, 10, -4 }, { -1184, 10, -3 }, { 25107, 10, -4 }, { 45045, 10, -4 } }, y { { -26859, 10, -4 }, { -40768, 10, -4 }, { 11109, 10, -4 }, { 4937, 10, -4 }, { 19581, 10, -4 }, { 2127, 10, -4 }, { -4267, 10, -4 }, { 26028, 10, -4 }, { 1477, 10, -3 }, { -19054, 10, -4 }, { -678, 10, -4 }, { 368, 10, -3 }, { -1859, 10, -4 }, { -2904, 10, -3 }, { 6905, 10, -4 }, { 1301, 10, -4 }, { 4958, 10, -4 }, { 5632, 10, -4 }, { 9288, 10, -4 }, { 12209, 10, -4 }, { 413, 10, -3 }, { 20615, 10, -4 }, { 24415, 10, -4 }, { -666, 10, -3 }, { 673, 10, -4 }, { -3183, 10, -4 }, { 30449, 10, -4 }, { 34043, 10, -4 }, { 16856, 10, -4 }, { 1364, 10, -3 }, { -20956, 10, -4 }, { -21434, 10, -4 }, { -5239, 10, -4 }, { 4, 10, -2 }, { 2802, 10, -4 }, { 8043, 10, -4 }, { -48294, 10, -4 }, { -42421, 10, -4 }, { 10343, 10, -4 }, { 15639, 10, -4 } }, z { { -13521, 10, -4 }, { 2755, 10, -4 }, { -506, 10, -4 }, { 2381, 10, -4 }, { -1035, 10, -4 }, { -4971, 10, -4 }, { -1811, 10, -4 }, { -364, 10, -4 }, { -2779, 10, -4 }, { 22, 10, -3 }, { 5478, 10, -4 }, { -137, 10, -3 }, { 19346, 10, -4 }, { -4486, 10, -4 }, { 5743, 10, -4 }, { 26415, 10, -4 }, { -15325, 10, -4 }, { 19606, 10, -4 }, { -21791, 10, -4 }, { -13987, 10, -4 }, { 13162, 10, -4 }, { -11192, 10, -4 }, { 5858, 10, -4 }, { -1136, 10, -4 }, { -15708, 10, -4 }, { -12607, 10, -4 }, { 9524, 10, -4 }, { -7752, 10, -4 }, { -11361, 10, -4 }, { 6005, 10, -4 }, { 10751, 10, -4 }, { -5549, 10, -4 }, { 24875, 10, -4 }, { 37238, 10, -4 }, { -21787, 10, -4 }, { 25375, 10, -4 }, { 749, 10, -4 }, { 10201, 10, -4 }, { -32572, 10, -4 }, { -18488, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04254BB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 604663, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30478, 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 { "10165383 225 18128003886755139537", "10498660 4 18341889633297223721", "11370993 70 18413394215608135782", "11578080 2 17412766259543042232", "11640471 11 17822007652829063252", "12236239 1 17894341202905580985", "12716301 132 18271236248181674963", "12788726 201 17826799436119521459", "13294875 104 17773298050725475914", "133893 2 17978237054319949307", "13538477 17 18115294713058221449", "13583140 156 17701242858529179016", "13681431 1 17550675409192394031", "13911987 19 16271095976663230588", "13965767 371 17969497100467874165", "14004458 79 17979907538541631847", "14022347 108 17834387204865843883", "14181834 199 17909547264028964983", "14817 1 17766803450383662978", "15534591 1 17677626413151567688", "15852999 172 18130516283519527726", "15906896 17 17897176916350115379", "16752209 62 18265320893231539271", "16945 1 18266175217607159682", "1813 80 17171783771191044274", "18186145 218 17704075083879999993", "20600515 1 17406810252785517563", "20671657 53 14620521086033254756", "21330990 113 17545866149896403986", "21524375 3 17967260805454050141", "21756936 100 16880223227817048812", "22112679 90 17824238596539736120", "23366157 5 17973442097154687091", "23419403 2 17263907551178335983", "23526113 38 17418100926910158238", "23557571 272 17983855872022889112", "23598288 3 18042680783353899499", "23598291 2 17822557378815362330", "238 59 15984813908696884664", "298252 57 18334305274590806104", "3323516 105 16486967423464831981", "3797600 57 17677349319337009025", "458136 41 18269004089838574505", "5845 1 15972963015832375127", "6442390 28 18343311379246175699", "68419 9 17898553522129943618", "7364860 26 17840856387838573419", "77492 1 17822278132694465569", "81228 2 17840014479738600211", "88987 49 18267856362533516984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39576, 10, -2 }, { 596, 10, -2 }, { 307, 10, -2 }, { 197, 10, -2 }, { 277, 10, -2 }, { 386, 10, -2 }, { 73, 10, -2 }, { -521, 10, -2 }, { -122, 10, -2 }, { 177, 10, -2 }, { -81, 10, -2 }, { -216, 10, -2 }, { -22, 10, -2 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 855392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2172, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 7, 17, 18, 23, 22, 21, 6, 13, 25, 20, 2, 4, 27, 16, 8, 11, 9, 26, 3, 10, 19, 12, 15, 5, 14, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.57", "10 0.06", "11 -0.14", "13 -0.15", "14 0.57", "15 0.31", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.8", "20 0.16", "3 -0.62", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.37", "39 0.15", "40 0.15", "7 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "5 4 5 6 8 9 rings", "6 11 12 13 15 16 18 rings", "6 3 12 15 17 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }