PC-Compounds ::= { { id { id cid 6443774 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 12, 14, 16, 5, 6, 18, 19, 7, 20, 21, 9, 10, 8, 22, 11, 12, 23, 24, 25, 14, 26, 27, 28, 29, 13, 15, 30, 31, 16, 32, 17, 33, 34, 35 }, order { double, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 9, right 10, rtop 26, rbottom 14, parity opposite, type planar }, planar { left 7, ltop 5, lbottom 22, right 8, rtop 11, rbottom 12, parity same, type planar }, planar { left 13, ltop 12, lbottom 30, right 15, rtop 32, rbottom 16, parity opposite, 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, 32, 33, 34, 35 }, conformers { { x { { 13385, 10, -4 }, { -14209, 10, -4 }, { 40778, 10, -4 }, { -36541, 10, -4 }, { -2645, 10, -3 }, { -33844, 10, -4 }, { -12424, 10, -4 }, { -1598, 10, -4 }, { -40419, 10, -4 }, { -26556, 10, -4 }, { -1296, 10, -4 }, { 11225, 10, -4 }, { 21138, 10, -4 }, { -24425, 10, -4 }, { 32801, 10, -4 }, { 42775, 10, -4 }, { 55659, 10, -4 }, { -36577, 10, -4 }, { -46674, 10, -4 }, { -27062, 10, -4 }, { -29511, 10, -4 }, { -11437, 10, -4 }, { -35121, 10, -4 }, { -50738, 10, -4 }, { -4069, 10, -3 }, { -215, 10, -2 }, { -2302, 10, -4 }, { -9252, 10, -4 }, { 8085, 10, -4 }, { 18624, 10, -4 }, { -3238, 10, -3 }, { 35455, 10, -4 }, { 63587, 10, -4 }, { 58238, 10, -4 }, { 54696, 10, -4 } }, y { { 18958, 10, -4 }, { -33429, 10, -4 }, { -12888, 10, -4 }, { 9925, 10, -4 }, { 20213, 10, -4 }, { -4308, 10, -4 }, { 17791, 10, -4 }, { 15225, 10, -4 }, { -8369, 10, -4 }, { -13308, 10, -4 }, { 15035, 10, -4 }, { 13309, 10, -4 }, { 416, 10, -3 }, { -27292, 10, -4 }, { 181, 10, -3 }, { -7367, 10, -4 }, { -9463, 10, -4 }, { 10278, 10, -4 }, { 12843, 10, -4 }, { 20458, 10, -4 }, { 3017, 10, -3 }, { 18023, 10, -4 }, { -16294, 10, -4 }, { -11534, 10, -4 }, { 142, 10, -4 }, { -10393, 10, -4 }, { 4793, 10, -4 }, { 21072, 10, -4 }, { 19244, 10, -4 }, { -662, 10, -4 }, { -31873, 10, -4 }, { 6436, 10, -4 }, { -3609, 10, -4 }, { -2009, 10, -3 }, { -6447, 10, -4 } }, z { { 14827, 10, -4 }, { 5593, 10, -4 }, { -13024, 10, -4 }, { 4621, 10, -4 }, { -662, 10, -4 }, { 183, 10, -4 }, { 4204, 10, -4 }, { -3372, 10, -4 }, { -12761, 10, -4 }, { 7025, 10, -4 }, { -18355, 10, -4 }, { 4149, 10, -4 }, { -2171, 10, -4 }, { 2717, 10, -4 }, { 3961, 10, -4 }, { -2226, 10, -4 }, { 529, 10, -3 }, { 15602, 10, -4 }, { 1582, 10, -4 }, { -11579, 10, -4 }, { 278, 10, -3 }, { 1505, 10, -3 }, { -18115, 10, -4 }, { -10937, 10, -4 }, { -19664, 10, -4 }, { 16183, 10, -4 }, { -22084, 10, -4 }, { -22799, 10, -4 }, { -2214, 10, -3 }, { -11541, 10, -4 }, { -3359, 10, -4 }, { 134, 10, -2 }, { 567, 10, -4 }, { 5089, 10, -4 }, { 15756, 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 "006252FE00000004" }, { 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 { 317367, 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 { 30453, 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 { "10803635 8 17968086474177221116", "11045977 3 18201994418140262008", "11458722 379 18408322164047909707", "11715629 250 9150908186466756969", "12006461 19 18412545439649545448", "12555020 224 18336536188548399215", "12596602 18 14548726322893272862", "12633257 1 17988378030256362089", "12757275 245 18409451375268782576", "12990986 174 18265052603699094954", "14916288 52 18121786294276084339", "15880784 105 16559026082665192374", "167882 2 17397255041732027997", "17804303 29 18411986866394360369", "17834074 16 18411420596594476690", "18186145 218 14273751654662956460", "20403669 9 18341897406575625742", "21069387 34 18058159704302869015", "21079973 296 18412824673233316632", "21403212 168 18129392493201484377", "21634736 98 17968946421367184372", "232386 152 18339934791489738773", "23402539 116 16443631182226627900", "23559900 14 18340197608902039024", "4325135 7 18333733537994380692", "568465 68 17418098732150305904", "574716 61 16951427557581196422", "57583515 52 18408603651846043242", "602551 16 18409163290922978938", "7062679 117 18409172112880665876", "8809292 202 18413392037975404673", "9709674 26 18269267036010047265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33224, 10, -2 }, { 946, 10, -2 }, { 296, 10, -2 }, { 12, 10, -1 }, { 104, 10, -1 }, { 183, 10, -2 }, { 38, 10, -2 }, { 461, 10, -2 }, { 36, 10, -2 }, { -23, 10, -1 }, { -41, 10, -2 }, { 3, 10, -2 }, { -27, 10, -2 }, { 36, 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 { 645728, 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 { 1996, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 125, 150, 163, 25, 257, 200, 54, 233, 122, 67, 254, 28, 222, 62, 69, 214, 223, 198, 185, 37, 36, 112, 32, 171, 6, 115, 250, 209, 144, 261, 94, 17, 177, 206, 148, 210, 58, 229, 44, 48, 9, 170, 194, 90, 96, 98, 56, 105, 100, 216, 45, 262, 79, 217, 82, 246, 215, 243, 123, 10, 111, 241, 46, 153, 38, 97, 104, 19, 218, 175, 88, 3, 228, 33, 248, 136, 183, 73, 128, 7, 109, 234, 227, 70, 66, 204, 259, 165, 1, 264, 27, 72, 86, 145, 143, 237, 83, 256, 107, 267, 26, 39, 211, 239, 253, 75, 51, 149, 118, 2, 40, 53, 117, 245, 252, 174, 24, 134, 78, 188, 30, 133, 64, 5, 212, 265, 247, 142, 21, 151, 154, 14, 99, 187, 71, 167, 251, 85, 236, 208, 87, 258, 157, 207, 147, 197, 20, 57, 195, 95, 158, 77, 76, 101, 199, 164, 168, 68, 141, 249, 16, 126, 161, 93, 224, 106, 91, 8, 205, 65, 260, 124, 225, 173, 263, 140, 92, 52, 43, 172, 130, 242, 162, 139, 15, 84, 80, 49, 31, 184, 110, 50, 255, 35, 156, 55, 108, 41, 29, 114, 159, 132, 176, 190, 63, 135, 60, 202, 230, 232, 116, 131, 22, 11, 152, 12, 191, 18, 146, 34, 213, 181, 238, 59, 192, 186, 129, 103, 102, 74, 13, 119, 166, 42, 244, 138, 201, 169, 203, 219, 220, 47, 196, 226, 221, 179, 23, 120, 235, 121, 137, 160, 61, 231, 81, 180, 266, 155, 193, 89, 189, 178, 240, 113, 268, 182, 127 } } } } }, 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 { "22", "1 -0.57", "10 -0.14", "11 0.14", "12 0.54", "13 -0.14", "14 0.5", "15 -0.14", "16 0.49", "17 0.06", "2 -0.57", "22 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.06", "32 0.15", "4 0.14", "5 0.14", "6 -0.28", "7 -0.29", "8 -0.12", "9 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 { 7, 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "4 4 5 6 7 hydrophobe" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }