PC-Compounds ::= { { id { id cid 56846661 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 11, 16, 4, 16, 37, 18, 38, 25, 7, 8, 14, 15, 11, 26, 27, 12, 28, 29, 10, 11, 12, 13, 17, 30, 16, 18, 31, 32, 33, 34, 35, 36, 19, 20, 21, 22, 25, 23, 39, 40, 41, 42, 24, 43, 24, 44, 45 }, order { double, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 9, top 13, bottom 17, below 30, 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 }, conformers { { x { { 8698, 10, -4 }, { 13649, 10, -4 }, { -5258, 10, -4 }, { -18044, 10, -4 }, { -2604, 10, -3 }, { 37542, 10, -4 }, { 32911, 10, -4 }, { 30832, 10, -4 }, { 9798, 10, -4 }, { -5365, 10, -4 }, { 1792, 10, -3 }, { 15806, 10, -4 }, { -9262, 10, -4 }, { 52823, 10, -4 }, { 34104, 10, -4 }, { 106, 10, -3 }, { -12442, 10, -4 }, { -20536, 10, -4 }, { -212, 10, -2 }, { -9999, 10, -4 }, { -34223, 10, -4 }, { -27515, 10, -4 }, { -16313, 10, -4 }, { -25071, 10, -4 }, { -23874, 10, -4 }, { 37381, 10, -4 }, { 36651, 10, -4 }, { 32954, 10, -4 }, { 3467, 10, -3 }, { -8077, 10, -4 }, { 56461, 10, -4 }, { 57939, 10, -4 }, { 55868, 10, -4 }, { 37563, 10, -4 }, { 23348, 10, -4 }, { 38938, 10, -4 }, { -987, 10, -4 }, { -25402, 10, -4 }, { -3223, 10, -4 }, { -38158, 10, -4 }, { -34419, 10, -4 }, { -40964, 10, -4 }, { -34371, 10, -4 }, { -14411, 10, -4 }, { -29987, 10, -4 } }, y { { -2083, 10, -3 }, { 23232, 10, -4 }, { 37969, 10, -4 }, { 36549, 10, -4 }, { -19387, 10, -4 }, { -5646, 10, -4 }, { 899, 10, -3 }, { -13851, 10, -4 }, { 775, 10, -4 }, { 2186, 10, -4 }, { 10676, 10, -4 }, { -12055, 10, -4 }, { 1624, 10, -3 }, { -6273, 10, -4 }, { -1142, 10, -3 }, { 25999, 10, -4 }, { -7551, 10, -4 }, { 23655, 10, -4 }, { -17256, 10, -4 }, { -6602, 10, -4 }, { 19461, 10, -4 }, { -2601, 10, -3 }, { -15357, 10, -4 }, { -25061, 10, -4 }, { -18432, 10, -4 }, { 13677, 10, -4 }, { 14607, 10, -4 }, { -24518, 10, -4 }, { -10972, 10, -4 }, { 407, 10, -4 }, { -16588, 10, -4 }, { -398, 10, -4 }, { -2322, 10, -4 }, { -21782, 10, -4 }, { -11391, 10, -4 }, { -5628, 10, -4 }, { 46805, 10, -4 }, { 43026, 10, -4 }, { 864, 10, -4 }, { 26111, 10, -4 }, { 9294, 10, -4 }, { 19854, 10, -4 }, { -33632, 10, -4 }, { -1462, 10, -3 }, { -31877, 10, -4 } }, z { { -14979, 10, -4 }, { 3215, 10, -4 }, { 4721, 10, -4 }, { 1069, 10, -4 }, { -26707, 10, -4 }, { 1429, 10, -4 }, { 243, 10, -4 }, { -9641, 10, -4 }, { -5133, 10, -4 }, { -5815, 10, -4 }, { -753, 10, -4 }, { -10069, 10, -4 }, { -2973, 10, -4 }, { -341, 10, -4 }, { 15317, 10, -4 }, { 2014, 10, -4 }, { 3532, 10, -4 }, { -3259, 10, -4 }, { -1334, 10, -4 }, { 17233, 10, -4 }, { -7195, 10, -4 }, { 75, 10, -2 }, { 26067, 10, -4 }, { 21201, 10, -4 }, { -15346, 10, -4 }, { -8631, 10, -4 }, { 8912, 10, -4 }, { -8219, 10, -4 }, { -19508, 10, -4 }, { -16284, 10, -4 }, { 34, 10, -3 }, { 7366, 10, -4 }, { -10098, 10, -4 }, { 16213, 10, -4 }, { 17329, 10, -4 }, { 23268, 10, -4 }, { 7162, 10, -4 }, { 3516, 10, -4 }, { 21286, 10, -4 }, { -14951, 10, -4 }, { -1119, 10, -3 }, { 142, 10, -3 }, { 3873, 10, -4 }, { 36735, 10, -4 }, { 28081, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363694500000001" }, { 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 { 808595, 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 { 52576, 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 { "10906281 52 18270131093146590156", "11578080 2 17201901834143393393", "12035758 1 18338254677888257097", "12156800 1 17407622499662003099", "12293681 4 18407761452394818219", "12363563 72 18336264664641803914", "12422481 6 18055105153864336131", "12553582 1 18196379340858113950", "12788726 201 18337380552752591155", "13134695 92 18120936371613188069", "13140716 1 18412549833496281840", "13583140 156 17023483931801373936", "13965767 371 17770808958279491769", "14790565 3 17328322740476532733", "14817 1 15194188086970266675", "14844126 61 18338785741930898850", "15420108 30 17625846102815846561", "16945 1 18198616636166664764", "20567600 347 17612602120356220369", "21304303 282 17753299038033602684", "21524375 3 17688028617588857885", "22182313 1 17986971673755013142", "23419403 2 17681544063349422167", "23526113 38 17681257077950815099", "23559900 14 17241595303517883006", "2748010 2 18270115841712323892", "31174 14 17685793705818942675", "3380486 145 18131641066566100442", "3383291 50 17688315585829740818", "35225 105 17823144423419087841", "352729 6 18340210687230163300", "404807 78 17313099745272137605", "57527295 17 17971442299899005039", "6438718 38 18342462491333203387", "70251023 43 18268701873980118198", "81228 2 18335428919613554877", "9709674 26 18198625437129277524", "9981440 41 18055341458348357538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 636, 10, -2 }, { 397, 10, -2 }, { 186, 10, -2 }, { 721, 10, -2 }, { 329, 10, -2 }, { 1, 10, -1 }, { -263, 10, -2 }, { -12, 10, -2 }, { -353, 10, -2 }, { 62, 10, -2 }, { -144, 10, -2 }, { -181, 10, -2 }, { 61, 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 { 1080064, 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 { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 7, 4, 2, 5, 8, 3 } } } } }, 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 { "28", "1 -0.57", "10 0.42", "11 0.03", "12 0.49", "13 -0.12", "16 0.49", "17 -0.14", "18 -0.04", "19 0.07", "2 -0.62", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.48", "3 -0.45", "37 0.4", "38 0.4", "39 0.15", "4 -0.5", "43 0.15", "44 0.15", "45 0.15", "5 -0.56", "7 0.14", "8 0.06", "9 -0.12" } }, { 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 { 22, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "3 2 3 16 cation", "3 6 14 15 hydrophobe", "5 3 4 13 16 18 rings", "6 17 19 20 22 23 24 rings", "6 2 9 10 11 13 16 rings", "6 6 7 8 9 11 12 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 34 } } }