PC-Compounds ::= { { id { id cid 66767376 }, 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 { cl, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 7, 14, 15, 4, 5, 8, 19, 7, 20, 21, 6, 13, 9, 10, 22, 23, 24, 11, 12, 25, 26, 27, 28, 29, 30, 16, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39, 40, 18, 41, 18, 42 }, order { single, 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, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 19, parity clockwise, 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 { { -17441, 10, -4 }, { 37985, 10, -4 }, { -327, 10, -4 }, { 14286, 10, -4 }, { -10697, 10, -4 }, { -22074, 10, -4 }, { 24483, 10, -4 }, { -4642, 10, -4 }, { -17986, 10, -4 }, { -3549, 10, -3 }, { -8, 10, -2 }, { -12435, 10, -4 }, { -9811, 10, -4 }, { 40755, 10, -4 }, { 47864, 10, -4 }, { -4747, 10, -4 }, { -16383, 10, -4 }, { -12538, 10, -4 }, { -6, 10, -3 }, { 15357, 10, -4 }, { 1665, 10, -3 }, { -23977, 10, -4 }, { 23605, 10, -4 }, { 22253, 10, -4 }, { -2584, 10, -3 }, { -8826, 10, -4 }, { -16213, 10, -4 }, { -38353, 10, -4 }, { -43418, 10, -4 }, { -35236, 10, -4 }, { 5033, 10, -4 }, { -15432, 10, -4 }, { -17057, 10, -4 }, { -1787, 10, -4 }, { 33969, 10, -4 }, { 40034, 10, -4 }, { 5086, 10, -3 }, { 4625, 10, -3 }, { 57988, 10, -4 }, { 47505, 10, -4 }, { -173, 10, -3 }, { -22439, 10, -4 } }, y { { -4828, 10, -3 }, { 6158, 10, -4 }, { 9569, 10, -4 }, { 11413, 10, -4 }, { 18603, 10, -4 }, { 23535, 10, -4 }, { 4047, 10, -4 }, { -5055, 10, -4 }, { 36398, 10, -4 }, { 2561, 10, -3 }, { -13094, 10, -4 }, { -10385, 10, -4 }, { 22101, 10, -4 }, { -2945, 10, -4 }, { 4335, 10, -4 }, { -26463, 10, -4 }, { -23754, 10, -4 }, { -31794, 10, -4 }, { 12548, 10, -4 }, { 8551, 10, -4 }, { 22149, 10, -4 }, { 15908, 10, -4 }, { 8282, 10, -4 }, { -6641, 10, -4 }, { 39601, 10, -4 }, { 34956, 10, -4 }, { 44575, 10, -4 }, { 16685, 10, -4 }, { 27563, 10, -4 }, { 34144, 10, -4 }, { -9274, 10, -4 }, { -4299, 10, -4 }, { 28636, 10, -4 }, { 1854, 10, -3 }, { -1277, 10, -4 }, { -13473, 10, -4 }, { -1219, 10, -4 }, { 11583, 10, -4 }, { 6116, 10, -4 }, { -5749, 10, -4 }, { -32598, 10, -4 }, { -27778, 10, -4 } }, z { { -147, 10, -4 }, { 598, 10, -4 }, { 1872, 10, -4 }, { -3062, 10, -4 }, { -5035, 10, -4 }, { 3953, 10, -4 }, { 5712, 10, -4 }, { 1361, 10, -4 }, { 11193, 10, -4 }, { -3192, 10, -4 }, { -9371, 10, -4 }, { 11629, 10, -4 }, { -17999, 10, -4 }, { -10523, 10, -4 }, { 11242, 10, -4 }, { -9833, 10, -4 }, { 11167, 10, -4 }, { 435, 10, -4 }, { 12459, 10, -4 }, { -13562, 10, -4 }, { -2727, 10, -4 }, { 11589, 10, -4 }, { 1581, 10, -3 }, { 6678, 10, -4 }, { 18125, 10, -4 }, { 17021, 10, -4 }, { 4116, 10, -4 }, { -8861, 10, -4 }, { 4118, 10, -4 }, { -10051, 10, -4 }, { -1768, 10, -3 }, { 20114, 10, -4 }, { -22717, 10, -4 }, { -24357, 10, -4 }, { -18942, 10, -4 }, { -7548, 10, -4 }, { -14405, 10, -4 }, { 193, 10, -2 }, { 7448, 10, -4 }, { 15524, 10, -4 }, { -18285, 10, -4 }, { 19247, 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 "03FACA1000000001" }, { 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 { 41, 10, 0 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25652, 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 { "11322862 65 18337961090802928510", "11357001 24 18336826493502850466", "12553582 1 17905900523673485630", "12643181 29 18195532494506132038", "12788726 201 18190187960695997530", "13004483 165 18050838107538933314", "13052359 8 18409160022088746181", "13140716 1 18122903389494208290", "136203 1 18338795718712185096", "13681431 1 17324070920020074216", "14178000 15 17546446039000230755", "14863182 85 18120118129579542157", "15042514 8 18338237175411358507", "15309172 13 18191023404702424280", "1813 80 17835531787906596662", "20559304 39 17044025355854913595", "21524375 3 18191862327810624504", "21665056 4 18338515223368059878", "22907989 373 18339094790296761884", "22956985 138 17392478788663771299", "23419403 2 17196901061749206855", "23557571 272 18270678787924542224", "23559900 14 18270964541242048158", "23598288 3 18115324378698106068", "23598291 2 16972836346112133563", "23728640 28 18337096900560089450", "257057 1 17906453581952896169", "2748010 2 17975446562443760139", "3091708 16 8911769904714415104", "43471831 8 18051692140063200865", "458136 41 17834133947491568857", "474229 33 18409166576531074089", "5845 1 10507705479033550432", "59755656 520 18267858402938634988", "6138700 20 17476082328846589022", "633830 44 17843114801776008732", "6992083 37 17981630438981818195", "7364860 26 17475232405909457153", "81228 2 18263072365897772168", "81539 233 17974283218822464901", "90316 7 18196664109753162714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36732, 10, -2 }, { 57, 10, -1 }, { 554, 10, -2 }, { 13, 10, -1 }, { 101, 10, -1 }, { 349, 10, -2 }, { 16, 10, -2 }, { -139, 10, -2 }, { -92, 10, -2 }, { -771, 10, -2 }, { -16, 10, -2 }, { 9, 10, -2 }, { -3, 10, -1 }, { 34, 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 { 723125, 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 { 2222, 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, 24, 61, 21, 53, 44, 70, 71, 18, 76, 29, 12, 59, 68, 57, 46, 63, 74, 41, 72, 64, 67, 23, 10, 26, 39, 9, 34, 51, 11, 79, 62, 31, 40, 49, 43, 35, 77, 50, 52, 30, 33, 78, 27, 16, 5, 25, 65, 54, 7, 19, 45, 13, 15, 8, 69, 48, 4, 66, 36, 14, 38, 58, 22, 60, 2, 73, 42, 56, 6, 32, 20, 55, 28, 75, 37, 47, 17, 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 { "21", "1 -0.18", "11 -0.15", "12 -0.15", "13 -0.3", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.81", "3 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "41 0.15", "42 0.15", "5 -0.28", "6 0.14", "7 0.27", "8 -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 { 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 { "5", "1 13 hydrophobe", "1 2 cation", "3 6 9 10 hydrophobe", "4 3 4 5 6 hydrophobe", "6 8 11 12 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }