PC-Compounds ::= { { id { id cid 71267670 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 39, 8, 4, 5, 6, 8, 9, 10, 19, 7, 20, 21, 11, 22, 23, 12, 13, 24, 25, 26, 27, 28, 29, 30, 14, 15, 31, 32, 33, 34, 35, 36, 16, 37, 17, 38, 18, 40, 18, 41, 42 }, order { single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 8, 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 }, conformers { { x { { -2717, 10, -4 }, { 16036, 10, -4 }, { 8855, 10, -4 }, { 21814, 10, -4 }, { 9884, 10, -4 }, { -3918, 10, -4 }, { 23471, 10, -4 }, { 7968, 10, -4 }, { 24795, 10, -4 }, { 22174, 10, -4 }, { -17399, 10, -4 }, { 22183, 10, -4 }, { 28291, 10, -4 }, { -22309, 10, -4 }, { -24895, 10, -4 }, { -34717, 10, -4 }, { -37302, 10, -4 }, { -42213, 10, -4 }, { 30477, 10, -4 }, { 2198, 10, -4 }, { 7331, 10, -4 }, { -4611, 10, -4 }, { -2709, 10, -4 }, { 31169, 10, -4 }, { 17534, 10, -4 }, { 24675, 10, -4 }, { 34718, 10, -4 }, { 14492, 10, -4 }, { 31831, 10, -4 }, { 21002, 10, -4 }, { 31793, 10, -4 }, { 18955, 10, -4 }, { 14877, 10, -4 }, { 36889, 10, -4 }, { 31672, 10, -4 }, { 20451, 10, -4 }, { -16614, 10, -4 }, { -21267, 10, -4 }, { -2877, 10, -4 }, { -38546, 10, -4 }, { -43152, 10, -4 }, { -51878, 10, -4 } }, y { { 2307, 10, -4 }, { 14661, 10, -4 }, { 4513, 10, -4 }, { 11383, 10, -4 }, { -11255, 10, -4 }, { 9562, 10, -4 }, { -18032, 10, -4 }, { 765, 10, -3 }, { 85, 10, -2 }, { 26637, 10, -4 }, { 3945, 10, -4 }, { -33243, 10, -4 }, { -1536, 10, -3 }, { -7558, 10, -4 }, { 10283, 10, -4 }, { -12725, 10, -4 }, { 5119, 10, -4 }, { -6386, 10, -4 }, { 7699, 10, -4 }, { -15937, 10, -4 }, { -14017, 10, -4 }, { 20471, 10, -4 }, { 7744, 10, -4 }, { -14637, 10, -4 }, { 13385, 10, -4 }, { -2193, 10, -4 }, { 1228, 10, -3 }, { 31586, 10, -4 }, { 30568, 10, -4 }, { 30084, 10, -4 }, { -38208, 10, -4 }, { -35714, 10, -4 }, { -37451, 10, -4 }, { -21717, 10, -4 }, { -5077, 10, -4 }, { -17506, 10, -4 }, { -12573, 10, -4 }, { 19331, 10, -4 }, { 47, 10, -2 }, { -21674, 10, -4 }, { 1007, 10, -3 }, { -10402, 10, -4 } }, z { { 19444, 10, -4 }, { 19087, 10, -4 }, { -2106, 10, -4 }, { -801, 10, -3 }, { -3239, 10, -4 }, { -9765, 10, -4 }, { -113, 10, -4 }, { 13055, 10, -4 }, { -22819, 10, -4 }, { -6063, 10, -4 }, { -5707, 10, -4 }, { -1833, 10, -4 }, { 1419, 10, -3 }, { -1188, 10, -3 }, { 4202, 10, -4 }, { -8145, 10, -4 }, { 7938, 10, -4 }, { 1763, 10, -4 }, { -24, 10, -2 }, { 3049, 10, -4 }, { -1356, 10, -3 }, { -8773, 10, -4 }, { -2052, 10, -3 }, { -7108, 10, -4 }, { -29397, 10, -4 }, { -25056, 10, -4 }, { -25529, 10, -4 }, { -12097, 10, -4 }, { -9477, 10, -4 }, { 4195, 10, -4 }, { -111, 10, -4 }, { -12003, 10, -4 }, { 5161, 10, -4 }, { 16606, 10, -4 }, { 1555, 10, -3 }, { 21529, 10, -4 }, { -19655, 10, -4 }, { 901, 10, -3 }, { 28955, 10, -4 }, { -12961, 10, -4 }, { 15633, 10, -4 }, { 4666, 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 "043F755600000001" }, { 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 { 574596, 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 { 45186, 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 { "11578080 2 18197484143881057848", "12553582 1 18191586354508061878", "12592029 89 18187645847332450104", "12932764 1 18059856194841542877", "13132413 78 17774426197179705008", "13533116 47 18342737425882278687", "14181834 199 18260267434821517158", "14252887 29 17603878848778465145", "14817 1 14670721656427033688", "15238133 3 17630339549531140697", "15375462 189 18201998794068494459", "15502722 9 18113910372174051510", "16945 1 17895198873398894084", "1813 80 18118122476898501274", "19078846 21 17632022948798123121", "19422 9 18336554841496114563", "19765921 60 17986680478808563520", "201361 129 18342186599771948133", "20233049 118 17489599947508687409", "20559304 39 18202001010355800887", "20600515 1 17697318417423461964", "20645477 70 18186793682723798327", "20671657 53 17459466658844318546", "21452121 199 18115857530089202530", "21731516 1 17897158031399909547", "2255824 54 18409451422703229694", "232386 152 17845930736668628615", "23419403 2 17760883487023075384", "23526113 38 16299249912183707226", "23557571 272 17538539047437497202", "23598291 2 18193575379906501345", "3060560 45 18117277166967554780", "474 4 17972607859533995469", "5262128 65 17603868858035610565", "7097593 13 18129658587230504791", "7364860 26 18407759248585829276", "81228 2 17179107523596148828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 615, 10, -2 }, { 258, 10, -2 }, { 172, 10, -2 }, { 607, 10, -2 }, { 113, 10, -2 }, { 26, 10, -2 }, { 156, 10, -2 }, { -25, 10, -2 }, { -305, 10, -2 }, { -29, 10, -2 }, { -82, 10, -2 }, { -43, 10, -2 }, { -92, 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 { 721325, 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 { 2104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 14, 22, 12, 16, 24, 23, 13, 15, 18, 21, 4, 6, 2, 7, 20, 9, 5, 10, 8, 17, 19, 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 { "17", "1 -0.65", "11 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "3 0.06", "37 0.15", "38 0.15", "39 0.5", "40 0.15", "41 0.15", "42 0.15", "6 0.14", "8 0.66" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "3 1 2 8 anion", "3 3 4 6 hydrophobe", "3 4 9 10 hydrophobe", "3 7 12 13 hydrophobe", "5 3 4 5 6 7 hydrophobe", "6 11 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }