PC-Compounds ::= { { id { id cid 69996936 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 7, 12, 8, 27, 12, 6, 12, 16, 17, 8, 10, 13, 14, 18, 19, 9, 11, 9, 20, 11, 21, 22, 23, 24, 25, 15, 26, 28, 29 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 5234, 10, -4 }, { -36218, 10, -4 }, { 11312, 10, -4 }, { 28181, 10, -4 }, { -34654, 10, -4 }, { 38881, 10, -4 }, { -8073, 10, -4 }, { -28949, 10, -4 }, { -15658, 10, -4 }, { -27069, 10, -4 }, { -13778, 10, -4 }, { 14168, 10, -4 }, { -48862, 10, -4 }, { 52646, 10, -4 }, { 62839, 10, -4 }, { 30205, 10, -4 }, { 28388, 10, -4 }, { 3664, 10, -3 }, { 38517, 10, -4 }, { -11138, 10, -4 }, { -31361, 10, -4 }, { -7919, 10, -4 }, { -55559, 10, -4 }, { -50324, 10, -4 }, { -51841, 10, -4 }, { 54348, 10, -4 }, { -30622, 10, -4 }, { 72568, 10, -4 }, { 61683, 10, -4 } }, y { { -1386, 10, -4 }, { 20037, 10, -4 }, { 517, 10, -4 }, { 658, 10, -4 }, { -3843, 10, -4 }, { 3009, 10, -4 }, { -2203, 10, -4 }, { 8596, 10, -4 }, { 9414, 10, -4 }, { -15459, 10, -4 }, { -1464, 10, -3 }, { -132, 10, -4 }, { -4912, 10, -4 }, { 4226, 10, -4 }, { -3882, 10, -4 }, { -8743, 10, -4 }, { 887, 10, -3 }, { 12253, 10, -4 }, { -5091, 10, -4 }, { 19068, 10, -4 }, { -25227, 10, -4 }, { -23723, 10, -4 }, { -791, 10, -4 }, { 531, 10, -4 }, { -1531, 10, -3 }, { 12301, 10, -4 }, { 2765, 10, -3 }, { -2429, 10, -4 }, { -12049, 10, -4 } }, z { { 10269, 10, -4 }, { -86, 10, -3 }, { -12231, 10, -4 }, { 5357, 10, -4 }, { -2207, 10, -4 }, { -5312, 10, -4 }, { 6103, 10, -4 }, { 505, 10, -4 }, { 466, 10, -3 }, { -763, 10, -4 }, { 339, 10, -3 }, { -349, 10, -4 }, { -6663, 10, -4 }, { 576, 10, -4 }, { -2475, 10, -4 }, { 10623, 10, -4 }, { 12624, 10, -4 }, { -1078, 10, -3 }, { -12706, 10, -4 }, { 68, 10, -2 }, { -2832, 10, -4 }, { 4502, 10, -4 }, { 958, 10, -4 }, { -16052, 10, -4 }, { -8389, 10, -4 }, { 765, 10, -3 }, { 1446, 10, -4 }, { 2091, 10, -4 }, { -9513, 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 "042C118800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 335216, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 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 { "10680689 15 18410017658253962898", "11315181 36 18187087282440346120", "11401426 45 17676485073100786756", "12236239 1 17749104499973488130", "12500047 106 18412823590606399106", "13167823 11 18408321090802035802", "13288520 33 18343584057581075295", "13675066 3 12612754631722663384", "14251718 22 18343864437726162830", "14573314 32 18341337712850661982", "15048467 5 11386362638876731214", "17834072 33 18409730690583682172", "17834076 25 15791728616388250502", "17870717 6 18272664445224837414", "187816 3 18411417328103376011", "19433438 38 17846500326667681599", "19489759 90 18413670210327804594", "200 152 15482954942949211914", "20279233 1 17775013400961341110", "20300324 65 18413671326761027089", "20645476 183 17822002151593298083", "20645477 56 18411140199702361505", "20645477 70 17203338763013421526", "20871999 31 18343295951597138541", "21267235 1 18335990843111906131", "23402539 116 18342454828953480005", "23557571 272 18202287991438588305", "23559900 14 18341044237645687992", "26918003 58 14548738434595493847", "34797466 226 17988094399718109452", "351380 180 18343581863185271784", "3545911 37 18040715878849840099", "4214541 1 18410857650999456104", "42788 4 18411700993845632360", "559249 180 18337951195552063426", "573450 72 18334285466602544450", "9971528 1 17822010935186215708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29109, 10, -2 }, { 1186, 10, -2 }, { 129, 10, -2 }, { 86, 10, -2 }, { 1538, 10, -2 }, { 13, 10, -2 }, { -3, 10, -2 }, { 5, 10, -2 }, { -222, 10, -2 }, { -162, 10, -2 }, { 4, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 593647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 202, 56, 144, 137, 94, 198, 161, 254, 27, 146, 164, 232, 251, 196, 128, 35, 211, 244, 238, 14, 46, 100, 255, 234, 87, 17, 214, 183, 250, 226, 242, 253, 32, 77, 95, 256, 149, 231, 23, 85, 61, 230, 252, 223, 111, 134, 197, 65, 184, 215, 225, 33, 108, 5, 130, 239, 159, 143, 203, 167, 131, 216, 6, 194, 148, 170, 113, 228, 48, 84, 163, 64, 66, 12, 69, 247, 193, 37, 191, 88, 8, 224, 38, 155, 120, 118, 93, 240, 186, 25, 220, 177, 243, 96, 20, 42, 138, 60, 116, 212, 205, 49, 79, 217, 36, 229, 200, 98, 235, 10, 173, 192, 227, 245, 185, 106, 18, 221, 121, 80, 153, 125, 112, 86, 208, 154, 31, 172, 29, 3, 209, 248, 246, 99, 7, 210, 45, 204, 176, 41, 89, 139, 133, 40, 24, 30, 43, 169, 101, 195, 9, 123, 19, 75, 28, 141, 190, 157, 91, 72, 71, 213, 59, 257, 222, 201, 73, 175, 54, 168, 126, 189, 127, 4, 207, 34, 92, 165, 110, 237, 22, 160, 135, 151, 119, 109, 166, 97, 39, 147, 249, 158, 187, 76, 162, 90, 58, 102, 57, 52, 124, 67, 241, 53, 136, 107, 236, 152, 117, 21, 26, 44, 181, 13, 122, 68, 132, 70, 11, 199, 63, 50, 188, 233, 47, 174, 156, 182, 16, 178, 15, 219, 2, 81, 62, 140, 105, 103, 83, 74, 82, 171, 179, 142, 115, 55, 114, 145, 218, 78, 129, 104, 206, 180, 51, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.66", "13 0.14", "14 -0.29", "15 -0.3", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.45", "28 0.15", "29 0.15", "3 -0.57", "4 0.06", "5 -0.14", "6 0.14", "7 0.08", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 15 hydrophobe", "1 2 donor", "1 3 acceptor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }