PC-Compounds ::= { { id { id cid 63121014 }, 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 }, element { o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 12, 20, 7, 10, 22, 10, 19, 16, 33, 34, 20, 35, 36, 9, 11, 9, 13, 21, 15, 14, 23, 16, 24, 25, 14, 26, 27, 17, 28, 29, 30, 18, 20, 19, 31, 32 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 34879, 10, -4 }, { -54613, 10, -4 }, { -7032, 10, -4 }, { -12435, 10, -4 }, { 6424, 10, -3 }, { -5993, 10, -3 }, { 705, 10, -3 }, { 28012, 10, -4 }, { 14084, 10, -4 }, { -16227, 10, -4 }, { 13946, 10, -4 }, { 47979, 10, -4 }, { 34907, 10, -4 }, { 27873, 10, -4 }, { -2871, 10, -3 }, { 51004, 10, -4 }, { -37894, 10, -4 }, { -34363, 10, -4 }, { -21628, 10, -4 }, { -51139, 10, -4 }, { 8874, 10, -4 }, { -11301, 10, -4 }, { 8586, 10, -4 }, { 48734, 10, -4 }, { 55202, 10, -4 }, { 4572, 10, -3 }, { 33234, 10, -4 }, { -31167, 10, -4 }, { 43464, 10, -4 }, { 50325, 10, -4 }, { -40831, 10, -4 }, { -18372, 10, -4 }, { 66275, 10, -4 }, { 71284, 10, -4 }, { -57927, 10, -4 }, { -69263, 10, -4 } }, y { { 6349, 10, -4 }, { -6096, 10, -4 }, { -14873, 10, -4 }, { 6187, 10, -4 }, { 2594, 10, -3 }, { 14305, 10, -4 }, { -15223, 10, -4 }, { -4475, 10, -4 }, { -4129, 10, -4 }, { -4405, 10, -4 }, { -26663, 10, -4 }, { 8425, 10, -4 }, { -15916, 10, -4 }, { -2701, 10, -3 }, { -5677, 10, -4 }, { 23324, 10, -4 }, { 4582, 10, -4 }, { 15641, 10, -4 }, { 1596, 10, -3 }, { 3754, 10, -4 }, { 4829, 10, -4 }, { -24085, 10, -4 }, { -35378, 10, -4 }, { 4914, 10, -4 }, { 2997, 10, -4 }, { -16707, 10, -4 }, { -35943, 10, -4 }, { -14433, 10, -4 }, { 28717, 10, -4 }, { 27168, 10, -4 }, { 24066, 10, -4 }, { 2436, 10, -3 }, { 35902, 10, -4 }, { 21195, 10, -4 }, { 22631, 10, -4 }, { 13945, 10, -4 } }, z { { -8891, 10, -4 }, { -12835, 10, -4 }, { 174, 10, -3 }, { 11294, 10, -4 }, { 1662, 10, -4 }, { -3812, 10, -4 }, { 1057, 10, -4 }, { -4313, 10, -4 }, { -3638, 10, -4 }, { 3797, 10, -4 }, { 5077, 10, -4 }, { -3632, 10, -4 }, { -292, 10, -4 }, { 44, 10, -2 }, { -2081, 10, -4 }, { -3794, 10, -4 }, { -138, 10, -4 }, { 7516, 10, -4 }, { 12963, 10, -4 }, { -6081, 10, -4 }, { -6925, 10, -4 }, { 2271, 10, -4 }, { 875, 10, -3 }, { 6749, 10, -4 }, { -9848, 10, -4 }, { -916, 10, -4 }, { 7472, 10, -4 }, { -8016, 10, -4 }, { 2049, 10, -4 }, { -14035, 10, -4 }, { 9561, 10, -4 }, { 19012, 10, -4 }, { 983, 10, -4 }, { -3972, 10, -4 }, { 1577, 10, -4 }, { -7792, 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 "03C3267600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712826, 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 { 45671, 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 { "10595046 47 18413103944823232647", "10906281 52 17702673142994992441", "11089746 13 18409735024095167526", "12166972 35 18197773302791320082", "12236239 1 18270957943101935559", "12403260 363 18267581299895591090", "12616971 3 18196943171337879379", "12788726 201 17632300021681340353", "13955234 65 18042687204430565226", "14251732 14 16845570959015047031", "14251764 30 11383843662043337972", "14420673 8 8790619116486395201", "14528608 73 18411983546210333638", "14739800 52 18201706384975162240", "14767858 380 18271515511719525423", "14774955 27 18335138704599676742", "14848178 96 18410301341408632080", "14931854 50 18131360726036398896", "15342168 16 18186809118646018494", "17959699 21 18189895319184261549", "18681886 176 18129092343269561922", "200 152 18339638920194062851", "20157964 124 18334011662194681623", "20554085 129 18058716023190815072", "20567600 254 18409447033737523084", "21033648 29 16805602521729151895", "21049683 271 18341891957370071825", "212916 134 15213305205542871649", "21298829 104 18408890628713673597", "21403212 168 18334846231103167384", "21618674 25 18187085061604793594", "22950370 63 9583528620391012048", "23559900 14 17057244341826969279", "238078 22 17989202673179220295", "23929065 36 17765982184666576298", "245318 6 17679320795267891644", "2838139 119 18201440311614381396", "29717793 49 17987235534459003919", "474 4 18333455356756114130", "495365 180 16515966952078681787", "5104073 3 18113342994120092971", "543368 44 18342459253365971601", "56633871 153 10809332365088321904", "6327066 14 18264208187838809148", "67856867 119 18337666421681695538", "7970288 3 10447665560500267316", "9981440 41 18262803003156423242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37993, 10, -2 }, { 1355, 10, -2 }, { 28, 10, -1 }, { 95, 10, -2 }, { 139, 10, -2 }, { 2, 10, -1 }, { 7, 10, -2 }, { -1008, 10, -2 }, { -335, 10, -2 }, { -446, 10, -2 }, { 49, 10, -2 }, { 65, 10, -2 }, { -15, 10, -2 }, { -96, 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 { 804351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 99, 146, 159, 48, 134, 136, 181, 203, 12, 98, 112, 56, 144, 189, 4, 114, 21, 123, 2, 209, 10, 175, 142, 180, 206, 71, 125, 105, 154, 64, 188, 85, 9, 103, 97, 11, 106, 174, 165, 102, 16, 170, 58, 34, 51, 121, 82, 200, 155, 149, 17, 131, 75, 27, 73, 74, 77, 182, 87, 60, 185, 39, 117, 36, 147, 79, 45, 54, 101, 193, 38, 156, 95, 158, 137, 130, 96, 65, 18, 187, 139, 141, 205, 127, 100, 197, 124, 157, 14, 166, 63, 133, 52, 57, 23, 46, 208, 116, 177, 24, 164, 201, 53, 22, 76, 110, 83, 32, 89, 67, 172, 207, 41, 93, 1, 47, 78, 42, 151, 86, 120, 31, 198, 19, 68, 199, 55, 179, 196, 43, 107, 162, 169, 40, 15, 30, 119, 138, 109, 104, 81, 118, 115, 132, 184, 25, 92, 8, 178, 84, 163, 88, 28, 80, 202, 113, 160, 70, 6, 204, 29, 62, 194, 7, 59, 190, 128, 5, 44, 168, 66, 140, 108, 37, 26, 129, 20, 126, 33, 90, 186, 191, 94, 192, 143, 153, 50, 122, 69, 61, 195, 111, 183, 150, 49, 176, 152, 72, 171, 161, 135, 13, 167, 91, 148, 35, 173, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.41", "11 -0.15", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 0.09", "18 -0.15", "19 0.16", "2 -0.57", "20 0.54", "21 0.15", "22 0.4", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.6", "31 0.15", "32 0.15", "33 0.36", "34 0.36", "35 0.37", "36 0.37", "4 -0.62", "5 -0.99", "6 -0.8", "7 0.1", "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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 donor", "3 3 4 10 cation", "6 4 10 15 17 18 19 rings", "6 7 8 9 11 13 14 rings" } } }, count { heavy-atom 20, 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 4 } } }