PC-Compounds ::= { { id { id cid 4212056 }, 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 }, element { i, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 17, 10, 8, 12, 8, 9, 10, 10, 12, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 26, 18, 27, 19, 19, 28, 29, 30, 31 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 13, rbottom 23, parity any, type planar } }, 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 }, conformers { { x { { 47099, 10, -4 }, { -48705, 10, -4 }, { 1383, 10, -4 }, { -14101, 10, -4 }, { -21576, 10, -4 }, { -28763, 10, -4 }, { -5337, 10, -4 }, { -7935, 10, -4 }, { -24905, 10, -4 }, { -3227, 10, -3 }, { 7343, 10, -4 }, { -16132, 10, -4 }, { 19353, 10, -4 }, { -25339, 10, -4 }, { 25895, 10, -4 }, { 24688, 10, -4 }, { 37528, 10, -4 }, { 36322, 10, -4 }, { 42741, 10, -4 }, { -17287, 10, -4 }, { -1723, 10, -3 }, { -34361, 10, -4 }, { 9403, 10, -4 }, { -36497, 10, -4 }, { -3273, 10, -3 }, { 21799, 10, -4 }, { 19819, 10, -4 }, { 40379, 10, -4 }, { 51792, 10, -4 }, { -18142, 10, -4 }, { -9748, 10, -4 } }, y { { -16563, 10, -4 }, { -29, 10, -3 }, { -8916, 10, -4 }, { 33123, 10, -4 }, { -5056, 10, -4 }, { 16203, 10, -4 }, { 12353, 10, -4 }, { -15, 10, -2 }, { -18591, 10, -4 }, { 3468, 10, -4 }, { 16638, 10, -4 }, { 2168, 10, -3 }, { 9366, 10, -4 }, { -27784, 10, -4 }, { 1738, 10, -4 }, { 9809, 10, -4 }, { -53, 10, -2 }, { 277, 10, -3 }, { -4784, 10, -4 }, { -38363, 10, -4 }, { -21835, 10, -4 }, { -18922, 10, -4 }, { 26749, 10, -4 }, { 22286, 10, -4 }, { -25901, 10, -4 }, { 1355, 10, -4 }, { 15646, 10, -4 }, { 3171, 10, -4 }, { -10194, 10, -4 }, { -44726, 10, -4 }, { -4085, 10, -3 } }, z { { -20216, 10, -4 }, { 957, 10, -4 }, { 6598, 10, -4 }, { -9087, 10, -4 }, { 4043, 10, -4 }, { -3859, 10, -4 }, { -128, 10, -3 }, { 3493, 10, -4 }, { 8661, 10, -4 }, { 471, 10, -4 }, { -2144, 10, -4 }, { -5146, 10, -4 }, { 1055, 10, -4 }, { -3089, 10, -4 }, { -8725, 10, -4 }, { 14015, 10, -4 }, { -5611, 10, -4 }, { 17129, 10, -4 }, { 7317, 10, -4 }, { -4581, 10, -4 }, { 15799, 10, -4 }, { 1413, 10, -3 }, { -5624, 10, -4 }, { -6413, 10, -4 }, { -1083, 10, -3 }, { -18807, 10, -4 }, { 21796, 10, -4 }, { 27196, 10, -4 }, { 996, 10, -3 }, { -13322, 10, -4 }, { 2805, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0040455800000001" }, { 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 { 565196, 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 { 40596, 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 { "11582403 64 16544036354850397624", "12236239 1 17022902311999221664", "12346177 29 18339632442934961551", "12422481 6 17984166974338746075", "12553582 1 18119254114517706618", "12788726 201 18187089429412772208", "13140716 1 18262797509639803313", "13402501 40 18129674001820794366", "13533116 47 17346602967047848963", "13544592 145 18201725024320953182", "13583140 156 15697430160656378122", "13862211 1 18333725845549431643", "14386348 63 18202285780094511094", "15042514 8 18335138726391407755", "16752209 62 18114738239989640753", "16945 1 18334569123090585001", "17804303 29 18409448063865211384", "19141452 34 18271246118470130067", "19591789 44 18194118517128495427", "20645476 183 16805901639967257907", "20645477 70 17346597431457217606", "20693207 138 18130797737395772822", "20871999 31 18189634773593636668", "21452121 199 17547838016420844259", "21634736 98 17968667124018215692", "22907989 373 17531801334160421669", "23184049 29 18263357152273279504", "23402539 116 18340756105664827757", "23557571 272 18341325708021365818", "23559900 14 18341336669110552236", "23598291 2 16879355506920745788", "2748010 2 18118677953566499657", "4340502 62 15913332412103058773", "474 4 14978518877187562306", "59755656 215 18337390418978207463", "602551 16 18410570670006391466", "77492 1 16878227459551503496", "81228 2 18335700615107787169", "9709674 26 18343861121805656198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40567, 10, -2 }, { 906, 10, -2 }, { 328, 10, -2 }, { 139, 10, -2 }, { 353, 10, -2 }, { 204, 10, -2 }, { -4, 10, -2 }, { 322, 10, -2 }, { 125, 10, -2 }, { -272, 10, -2 }, { 1, 10, 0 }, { 191, 10, -2 }, { 3, 10, -2 }, { 197, 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 { 830452, 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 { 2394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 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 { "29", "1 -0.08", "10 0.5", "11 -0.18", "12 0.62", "13 0.03", "14 -0.29", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }