PC-Compounds ::= { { id { id cid 17753937 }, 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 }, element { o, o, n, n, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13, 14, 14, 14 }, aid2 { 11, 32, 11, 9, 22, 23, 10, 12, 12, 13, 14, 12, 30, 31, 8, 9, 15, 16, 10, 17, 18, 11, 19, 20, 21, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 7, below 19, parity counterclockwise, 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 }, conformers { { x { { 40709, 10, -4 }, { 3295, 10, -3 }, { 3581, 10, -3 }, { -12709, 10, -4 }, { -34848, 10, -4 }, { -30853, 10, -4 }, { 13989, 10, -4 }, { 6477, 10, -4 }, { 29228, 10, -4 }, { -8665, 10, -4 }, { 34388, 10, -4 }, { -25434, 10, -4 }, { -39492, 10, -4 }, { -4155, 10, -3 }, { 11228, 10, -4 }, { 10805, 10, -4 }, { 9409, 10, -4 }, { 9288, 10, -4 }, { 32096, 10, -4 }, { -11629, 10, -4 }, { -13263, 10, -4 }, { 45858, 10, -4 }, { 32639, 10, -4 }, { -38835, 10, -4 }, { -33395, 10, -4 }, { -49884, 10, -4 }, { -51781, 10, -4 }, { -36264, 10, -4 }, { -41895, 10, -4 }, { -40874, 10, -4 }, { -24941, 10, -4 }, { 43915, 10, -4 } }, y { { 2199, 10, -4 }, { 16179, 10, -4 }, { -8472, 10, -4 }, { 5084, 10, -4 }, { -217, 10, -3 }, { 17218, 10, -4 }, { -7581, 10, -4 }, { -6458, 10, -4 }, { -7793, 10, -4 }, { -6453, 10, -4 }, { 4829, 10, -4 }, { 6844, 10, -4 }, { -14106, 10, -4 }, { 681, 10, -4 }, { 867, 10, -4 }, { -16723, 10, -4 }, { 2753, 10, -4 }, { -14847, 10, -4 }, { -16543, 10, -4 }, { -1582, 10, -3 }, { -6045, 10, -4 }, { -9625, 10, -4 }, { -1676, 10, -3 }, { -22895, 10, -4 }, { -15992, 10, -4 }, { -12805, 10, -4 }, { 4097, 10, -4 }, { 8491, 10, -4 }, { -8277, 10, -4 }, { 18035, 10, -4 }, { 24262, 10, -4 }, { 10394, 10, -4 } }, z { { 1511, 10, -3 }, { -988, 10, -4 }, { -16321, 10, -4 }, { -1757, 10, -4 }, { 1408, 10, -4 }, { -1128, 10, -3 }, { -5221, 10, -4 }, { 8126, 10, -4 }, { -3297, 10, -4 }, { 6293, 10, -4 }, { 3367, 10, -4 }, { -3906, 10, -4 }, { -5628, 10, -4 }, { 14092, 10, -4 }, { -11664, 10, -4 }, { -10394, 10, -4 }, { 13302, 10, -4 }, { 14605, 10, -4 }, { 2649, 10, -4 }, { 1429, 10, -4 }, { 16237, 10, -4 }, { -15031, 10, -4 }, { -21336, 10, -4 }, { 862, 10, -4 }, { -14524, 10, -4 }, { -8806, 10, -4 }, { 1224, 10, -3 }, { 19661, 10, -4 }, { 20374, 10, -4 }, { -12608, 10, -4 }, { -15554, 10, -4 }, { 19446, 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 "010EE75100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37087, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35579, 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 { "11132069 177 18410855473398231063", "11715629 250 18335979792129242639", "12173636 292 17632582617565192057", "124424 183 11602814696896471295", "12616999 72 17775009033169277654", "12932764 1 18336549326336373171", "13296908 3 18343019960681423581", "15239154 128 17060346210120468129", "1741750 31 17898280603234852621", "17834072 33 17203606004462919383", "18186145 218 18272938180601856518", "190213 19 17775565329733086707", "19107657 47 14634864236686693142", "19422 9 17060344006791825127", "20281475 54 15410886345147023639", "20645477 70 17346324765200319190", "22485316 2 13039183689120457806", "23402539 116 18261942007709231862", "23557571 272 18339371777180159101", "3268164 11 18114175337581313199", "53428517 58 18131914883821753130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25645, 10, -2 }, { 938, 10, -2 }, { 135, 10, -2 }, { 127, 10, -2 }, { 16, 10, -2 }, { 13, 10, -2 }, { -8, 10, -2 }, { 47, 10, -2 }, { -39, 10, -2 }, { 16, 10, -2 }, { 41, 10, -2 }, { -2, 10, -2 }, { 1, 10, -1 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 482921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1598, 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 "2012.02.08" }, value ivec { 1, 105, 39, 84, 139, 94, 113, 83, 22, 72, 61, 7, 122, 109, 11, 130, 93, 145, 123, 102, 118, 140, 31, 62, 52, 4, 135, 107, 104, 141, 120, 38, 29, 36, 75, 18, 138, 48, 87, 55, 47, 133, 152, 155, 10, 23, 115, 79, 80, 157, 3, 81, 131, 49, 90, 63, 129, 12, 30, 53, 8, 111, 98, 142, 51, 60, 148, 89, 96, 134, 19, 144, 100, 82, 17, 151, 65, 73, 146, 32, 28, 124, 42, 74, 64, 14, 58, 78, 156, 6, 114, 132, 40, 85, 95, 71, 97, 106, 137, 41, 46, 56, 154, 59, 76, 15, 33, 128, 5, 34, 119, 13, 16, 112, 68, 147, 117, 91, 86, 70, 57, 136, 116, 25, 127, 121, 126, 88, 43, 9, 21, 153, 50, 125, 45, 150, 67, 110, 54, 143, 35, 20, 44, 101, 2, 66, 99, 149, 26, 92, 24, 77, 69, 103, 37, 108, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.25", "11 0.66", "12 0.55", "13 0.37", "14 0.37", "2 -0.57", "22 0.36", "23 0.36", "3 -0.99", "30 0.4", "31 0.4", "32 0.5", "4 -0.7", "5 -0.79", "6 -0.85", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 6 donor", "3 1 2 11 anion", "4 4 5 6 12 cation" } } }, count { heavy-atom 14, 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 2 } } }