PC-Compounds ::= { { id { id cid 68061287 }, 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, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 11, 20, 45, 11, 15, 34, 5, 6, 7, 8, 9, 10, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 12, 33, 13, 14, 35, 36, 37, 38, 39, 40, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44 }, order { double, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 9, bottom 10, below 11, 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 { { -3991, 10, -4 }, { 59668, 10, -4 }, { 5037, 10, -4 }, { -2651, 10, -3 }, { -19606, 10, -4 }, { -18476, 10, -4 }, { -2755, 10, -3 }, { -40961, 10, -4 }, { -19361, 10, -4 }, { -27476, 10, -4 }, { -5366, 10, -4 }, { -25005, 10, -4 }, { -33369, 10, -4 }, { -1278, 10, -3 }, { 18937, 10, -4 }, { 28043, 10, -4 }, { 23519, 10, -4 }, { 4173, 10, -3 }, { 37206, 10, -4 }, { 46312, 10, -4 }, { -1843, 10, -3 }, { -22879, 10, -4 }, { -8089, 10, -4 }, { -31947, 10, -4 }, { -33899, 10, -4 }, { -17859, 10, -4 }, { -41155, 10, -4 }, { -4547, 10, -3 }, { -47548, 10, -4 }, { -14918, 10, -4 }, { -29513, 10, -4 }, { -13859, 10, -4 }, { -36544, 10, -4 }, { 2964, 10, -4 }, { -42271, 10, -4 }, { -36715, 10, -4 }, { -27629, 10, -4 }, { -4703, 10, -4 }, { -8313, 10, -4 }, { -15683, 10, -4 }, { 2461, 10, -3 }, { 1716, 10, -3 }, { 48776, 10, -4 }, { 40662, 10, -4 }, { 61038, 10, -4 } }, y { { 2488, 10, -4 }, { -825, 10, -4 }, { 162, 10, -3 }, { 16666, 10, -4 }, { 272, 10, -3 }, { 28817, 10, -4 }, { 18489, 10, -4 }, { 17893, 10, -4 }, { 977, 10, -4 }, { -9387, 10, -4 }, { 2081, 10, -4 }, { -22632, 10, -4 }, { -33758, 10, -4 }, { -27469, 10, -4 }, { 998, 10, -4 }, { 596, 10, -4 }, { 788, 10, -4 }, { -15, 10, -4 }, { 177, 10, -4 }, { -225, 10, -4 }, { 29232, 10, -4 }, { 38237, 10, -4 }, { 28646, 10, -4 }, { 9831, 10, -4 }, { 27098, 10, -4 }, { 20607, 10, -4 }, { 17602, 10, -4 }, { 27455, 10, -4 }, { 9999, 10, -4 }, { 9626, 10, -4 }, { -104, 10, -4 }, { -7749, 10, -4 }, { -6962, 10, -4 }, { 1909, 10, -4 }, { -2988, 10, -3 }, { -40468, 10, -4 }, { -39547, 10, -4 }, { -20396, 10, -4 }, { -35847, 10, -4 }, { -31258, 10, -4 }, { 751, 10, -4 }, { 1023, 10, -4 }, { -328, 10, -4 }, { 8, 10, -4 }, { -89, 10, -3 } }, z { { -15307, 10, -4 }, { -4292, 10, -4 }, { 6147, 10, -4 }, { -733, 10, -4 }, { 3373, 10, -4 }, { 4583, 10, -4 }, { -16094, 10, -4 }, { 4768, 10, -4 }, { 18783, 10, -4 }, { -2028, 10, -4 }, { -3073, 10, -4 }, { -103, 10, -3 }, { -6699, 10, -4 }, { 6367, 10, -4 }, { 3487, 10, -4 }, { 14046, 10, -4 }, { -9686, 10, -4 }, { 11432, 10, -4 }, { -12301, 10, -4 }, { -1742, 10, -4 }, { 15514, 10, -4 }, { 1094, 10, -4 }, { 1134, 10, -4 }, { -21116, 10, -4 }, { -1855, 10, -3 }, { -20703, 10, -4 }, { 15707, 10, -4 }, { 184, 10, -3 }, { 104, 10, -3 }, { 23811, 10, -4 }, { 2279, 10, -3 }, { 2237, 10, -3 }, { -7535, 10, -4 }, { 16059, 10, -4 }, { -11759, 10, -4 }, { 1277, 10, -4 }, { -14003, 10, -4 }, { 7641, 10, -4 }, { 867, 10, -4 }, { 16226, 10, -4 }, { 24358, 10, -4 }, { -18414, 10, -4 }, { 19698, 10, -4 }, { -22604, 10, -4 }, { -13921, 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 "040E886700000001" }, { 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 { 762433, 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 { 35523, 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 { "10366900 7 17917702475105842440", "10680689 15 18408611366008045264", "11265709 11 18194402419173334255", "11315181 36 18186517739764834092", "11796584 16 18271248202051852550", "12173636 292 18268145353824607221", "12236239 1 17676489432123509016", "12346177 29 18410849971207625366", "12500047 106 18340204103018502262", "12553582 1 18191306185496840867", "12788726 201 18263092178655898015", "12916754 54 18271527623247679448", "13004483 165 18124028194459125743", "13583140 156 17917987270361272406", "14289901 80 18408608076168604448", "15099037 37 18271243923314483102", "16752209 62 18262502797421197611", "17539 30 18270390711588132487", "18219364 16 16630528448963526190", "200 152 17168136879915570662", "20645477 56 18410858720124767353", "20645477 70 16343145706493999668", "20871999 31 18411135861400043254", "21065201 7 18342453747196721450", "22224240 67 18272100345190982361", "2306618 200 18201445782916894163", "23402539 116 18410853261163045749", "23419403 2 17414975127675519545", "23493267 7 18272931579416230616", "23557571 272 18201723967759011404", "23559900 14 18269545199303326128", "23598288 3 18042424541594414717", "23728640 28 18260556623364371363", "3027735 51 18341043090753081767", "312423 11 17969514868847070380", "4921388 177 18341895194735676295", "5924683 9 18411415146091528790", "59755656 520 18200879453109254905", "602551 16 18411135870623279426", "6049 1 17916863637938667072", "7615 1 17894910771640761628", "81228 2 18337109094104013907", "9862522 239 17605264091358166461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39487, 10, -2 }, { 918, 10, -2 }, { 284, 10, -2 }, { 142, 10, -2 }, { 1326, 10, -2 }, { 157, 10, -2 }, { -5, 10, -2 }, { -15, 10, -2 }, { 66, 10, -2 }, { -548, 10, -2 }, { 22, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { -19, 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 { 803504, 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 { 231, 10, 0 } } } } }, 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, 7, 3, 6, 8, 2, 4, 5 } } } } }, 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 -0.29", "11 0.57", "12 -0.28", "13 0.14", "14 0.14", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "3 -0.55", "33 0.15", "34 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "5 0.2" } }, { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 9 hydrophobe", "3 12 13 14 hydrophobe", "4 4 6 7 8 hydrophobe", "6 15 16 17 18 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 4 } } }