PC-Compounds ::= { { id { id cid 119119 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 7, 8, 11, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 26, 26 }, aid2 { 5, 6, 8, 9, 6, 10, 11, 12, 10, 13, 14, 15, 19, 22, 23, 25, 38, 41, 42, 43, 22, 24, 25, 25, 27, 27, 39, 40, 20, 23, 28, 21, 29, 30, 22, 31, 32, 33, 34, 35, 26, 36, 27, 37 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 20, bottom 23, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 4, top 16, bottom 21, below 33, 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, 43 }, conformers { { x { { 2621, 10, -3 }, { 37427, 10, -4 }, { 18092, 10, -4 }, { -9, 10, -1 }, { 15462, 10, -4 }, { 37715, 10, -4 }, { -47471, 10, -4 }, { 33457, 10, -4 }, { 20475, 10, -4 }, { 25153, 10, -4 }, { 31668, 10, -4 }, { 50411, 10, -4 }, { 11284, 10, -4 }, { 548, 10, -3 }, { 27245, 10, -4 }, { -26936, 10, -4 }, { -42296, 10, -4 }, { -36939, 10, -4 }, { -3959, 10, -4 }, { -161, 10, -2 }, { -26699, 10, -4 }, { -23205, 10, -4 }, { 4496, 10, -4 }, { -1807, 10, -3 }, { -39361, 10, -4 }, { -20709, 10, -4 }, { -33828, 10, -4 }, { 2317, 10, -4 }, { -14461, 10, -4 }, { -19052, 10, -4 }, { -36893, 10, -4 }, { -25756, 10, -4 }, { -27898, 10, -4 }, { -1208, 10, -4 }, { 8339, 10, -4 }, { -865, 10, -3 }, { -13848, 10, -4 }, { 28991, 10, -4 }, { -30583, 10, -4 }, { -45783, 10, -4 }, { 3769, 10, -3 }, { 7053, 10, -4 }, { -24, 10, -4 } }, y { { -169, 10, -2 }, { 8533, 10, -4 }, { 22175, 10, -4 }, { -12591, 10, -4 }, { -18036, 10, -4 }, { -7118, 10, -4 }, { 1423, 10, -4 }, { -31361, 10, -4 }, { -12574, 10, -4 }, { 9524, 10, -4 }, { 15765, 10, -4 }, { 14088, 10, -4 }, { 30048, 10, -4 }, { 15627, 10, -4 }, { 30433, 10, -4 }, { -2043, 10, -4 }, { 14939, 10, -4 }, { 28745, 10, -4 }, { -26016, 10, -4 }, { -35168, 10, -4 }, { -26427, 10, -4 }, { -12781, 10, -4 }, { -26949, 10, -4 }, { 1833, 10, -4 }, { 4646, 10, -4 }, { 11696, 10, -4 }, { 1849, 10, -3 }, { -27955, 10, -4 }, { -44557, 10, -4 }, { -37631, 10, -4 }, { -29525, 10, -4 }, { -26677, 10, -4 }, { -11419, 10, -4 }, { -24352, 10, -4 }, { -37131, 10, -4 }, { -3388, 10, -4 }, { 14775, 10, -4 }, { -3882, 10, -3 }, { 31729, 10, -4 }, { 33659, 10, -4 }, { 17239, 10, -4 }, { 38741, 10, -4 }, { 21312, 10, -4 } }, z { { -1204, 10, -3 }, { -235, 10, -3 }, { 15269, 10, -4 }, { 12628, 10, -4 }, { 2, 10, -4 }, { -63, 10, -2 }, { 11842, 10, -4 }, { -12336, 10, -4 }, { -25221, 10, -4 }, { 8108, 10, -4 }, { -15611, 10, -4 }, { 2715, 10, -4 }, { 2904, 10, -4 }, { 22967, 10, -4 }, { 23821, 10, -4 }, { 1904, 10, -4 }, { -5642, 10, -4 }, { -23573, 10, -4 }, { 11516, 10, -4 }, { 11243, 10, -4 }, { 5013, 10, -4 }, { 10629, 10, -4 }, { -1115, 10, -4 }, { -8009, 10, -4 }, { 314, 10, -3 }, { -16557, 10, -4 }, { -14947, 10, -4 }, { 20282, 10, -4 }, { 5882, 10, -4 }, { 21517, 10, -4 }, { 7496, 10, -4 }, { -5912, 10, -4 }, { 20445, 10, -4 }, { -10077, 10, -4 }, { -2322, 10, -4 }, { -8872, 10, -4 }, { -24335, 10, -4 }, { -16878, 10, -4 }, { -30898, 10, -4 }, { -22843, 10, -4 }, { -23211, 10, -4 }, { 4558, 10, -4 }, { 28763, 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 "0001D14F00000001" }, { 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 { -130859, 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 { 71157, 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 { "10165383 225 18336275591212503193", "11370993 70 18114742637919821949", "11595378 159 17240759618666843963", "12100795 323 17979067520221773180", "12633257 1 18262517108167481128", "12769317 202 18118959188009100647", "13402501 40 18410579517195961480", "14251757 17 18335990752870022640", "14957384 54 17095506418570337932", "15322687 12 17754731629050056397", "23227448 37 18335708251792261079", "23526113 38 18342737386219471699", "23536364 44 17618798954884275086", "23557571 272 17970911291701812003", "238 59 17988629835467018870", "3187 122 17755862274911695763", "35225 105 16953897039063965670", "3524813 1 18261120620983987543", "508706 21 18335139851229766598", "552612 73 17972607581173497681", "7399639 24 17766556128971209010", "7808743 9 18042132101487186772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48182, 10, -2 }, { 842, 10, -2 }, { 436, 10, -2 }, { 215, 10, -2 }, { 48, 10, -2 }, { 129, 10, -2 }, { 14, 10, -2 }, { -404, 10, -2 }, { 146, 10, -2 }, { 5, 10, -2 }, { -45, 10, -2 }, { 45, 10, -2 }, { -114, 10, -2 }, { 391, 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 { 949569, 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 { 2887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 548, 193, 85, 340, 575, 43, 320, 474, 506, 498, 16, 317, 174, 87, 475, 203, 424, 184, 103, 128, 50, 117, 249, 533, 29, 36, 534, 446, 170, 25, 273, 233, 238, 297, 380, 564, 253, 553, 559, 212, 60, 485, 76, 95, 121, 274, 142, 18, 58, 566, 465, 46, 271, 300, 404, 23, 51, 460, 149, 414, 554, 413, 26, 178, 536, 421, 139, 35, 78, 520, 32, 39, 231, 443, 259, 185, 7, 158, 354, 268, 131, 321, 123, 169, 313, 289, 493, 419, 132, 88, 74, 83, 304, 479, 220, 33, 365, 44, 37, 582, 54, 275, 594, 511, 69, 450, 529, 91, 307, 260, 197, 427, 276, 348, 150, 120, 9, 72, 378, 66, 159, 445, 442, 578, 214, 366, 73, 126, 513, 38, 314, 71, 192, 125, 245, 21, 41, 269, 64, 70, 124, 375, 4, 358, 8, 232, 591, 45, 580, 266, 508, 34, 285, 258, 80, 3, 306, 31, 53, 2, 435, 265, 176, 190, 75, 175, 116, 227, 510, 398, 487, 593, 140, 15, 308, 134, 20, 557, 588, 84, 283, 77, 367, 299, 127, 5, 49 } } } } }, 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 { "33", "1 1.51", "10 -0.54", "11 -0.77", "12 -0.7", "13 -0.77", "14 -0.77", "15 -0.7", "16 -0.47", "17 -0.66", "18 -0.85", "19 0.28", "2 1.51", "22 0.58", "23 0.28", "24 -0.04", "25 0.84", "26 -0.14", "27 0.49", "3 1.51", "36 0.15", "37 0.15", "38 0.5", "39 0.4", "4 -0.56", "40 0.4", "41 0.5", "42 0.5", "43 0.5", "5 -0.55", "6 -0.54", "7 -0.57", "8 -0.77", "9 -0.7" } }, { 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 { 9, 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 { "14", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 17 donor", "1 18 donor", "1 4 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 3 13 14 15 anion", "5 4 19 20 21 22 rings", "6 16 17 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }