PC-Compounds ::= { { id { id cid 82143 }, 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 }, element { n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 3, 6, 10, 4, 8, 4, 5, 9, 8, 11, 7, 12, 9, 13, 14, 19, 20, 21, 22, 16, 23, 15, 24, 17, 25, 18, 26, 17, 27, 18, 28, 29, 30 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, 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, 30 }, conformers { { x { { 5995, 10, -4 }, { -14354, 10, -4 }, { -493, 10, -3 }, { -2506, 10, -4 }, { -18185, 10, -4 }, { 19285, 10, -4 }, { 21284, 10, -4 }, { -23357, 10, -4 }, { 9752, 10, -4 }, { 4771, 10, -4 }, { -27209, 10, -4 }, { 3071, 10, -3 }, { 34177, 10, -4 }, { -38026, 10, -4 }, { 43526, 10, -4 }, { -40415, 10, -4 }, { 45261, 10, -4 }, { -45781, 10, -4 }, { 11354, 10, -4 }, { -4883, 10, -4 }, { 5965, 10, -4 }, { 12086, 10, -4 }, { -23522, 10, -4 }, { 29976, 10, -4 }, { 35684, 10, -4 }, { -4212, 10, -3 }, { 52162, 10, -4 }, { -4747, 10, -3 }, { 55229, 10, -4 }, { -56579, 10, -4 } }, y { { -10903, 10, -4 }, { 19061, 10, -4 }, { -2275, 10, -4 }, { 12138, 10, -4 }, { -4119, 10, -4 }, { -5684, 10, -4 }, { 839, 10, -3 }, { 9765, 10, -4 }, { 17443, 10, -4 }, { -25331, 10, -4 }, { -15164, 10, -4 }, { -13826, 10, -4 }, { 13839, 10, -4 }, { 11586, 10, -4 }, { -8303, 10, -4 }, { -12784, 10, -4 }, { 5489, 10, -4 }, { 676, 10, -4 }, { 28165, 10, -4 }, { -28067, 10, -4 }, { -30678, 10, -4 }, { -29071, 10, -4 }, { -25302, 10, -4 }, { -24662, 10, -4 }, { 24609, 10, -4 }, { 21597, 10, -4 }, { -14835, 10, -4 }, { -20959, 10, -4 }, { 9735, 10, -4 }, { 1701, 10, -4 } }, z { { 1431, 10, -4 }, { 1038, 10, -4 }, { 796, 10, -4 }, { 1076, 10, -4 }, { -134, 10, -4 }, { 337, 10, -4 }, { 282, 10, -4 }, { 255, 10, -4 }, { 1013, 10, -4 }, { 345, 10, -3 }, { -1382, 10, -4 }, { -852, 10, -4 }, { -621, 10, -4 }, { -219, 10, -4 }, { -1786, 10, -4 }, { -1881, 10, -4 }, { -162, 10, -3 }, { -1184, 10, -4 }, { 1104, 10, -4 }, { 7763, 10, -4 }, { -6031, 10, -4 }, { 10709, 10, -4 }, { -2148, 10, -4 }, { -1204, 10, -4 }, { -622, 10, -4 }, { 229, 10, -4 }, { -2675, 10, -4 }, { -2918, 10, -4 }, { -235, 10, -3 }, { -1551, 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 "000140DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63313, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30695, 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 { "10062212 137 18410847763657862011", "10616163 171 18412827984252629887", "10967382 1 18410573985162013666", "11132069 177 18411132537090055520", "11458722 379 18409451370952885078", "11471102 20 18410289211655759468", "11578080 2 16880749635592623358", "11806522 49 18410855490214044973", "12236239 1 17917996087976428427", "13140716 1 18411136913635376161", "13221675 6 18411980252107638799", "13288520 33 18342179934267346582", "13862211 1 18410568496225899626", "14790565 3 17981332184043109737", "15196674 1 18410855468718096398", "15442244 35 18122906434583920490", "15536298 74 18343020003937116416", "16945 1 18193833739100128169", "17804303 29 18342740732252430233", "18186145 218 18114175337196229886", "19591789 44 18339079392791707587", "200 152 18131348622495986837", "20510252 161 18272090487238685416", "20645477 70 18342175535804396566", "21029758 11 18342737446359920841", "21267235 1 18411428305818433207", "21421861 104 17825666647126925131", "221490 88 18263932209628478667", "2334 1 18410292557461624312", "23402539 116 18412819205523762038", "23402655 69 18411981347245249644", "23463225 33 18409166597594103020", "23559900 14 18342174471395967584", "2748010 2 18337952393193427913", "2871803 45 18408599249409534919", "3312278 4 18412263926387167017", "335352 9 18339079263968595157", "34934 24 18338230471415373391", "4214541 1 18411700959043152629", "43471831 8 18335135350220234378", "474 4 17313955263359217508", "4921388 177 16371017351052599219", "4990 188 18131077017401582540", "5104073 3 18411699885079406737", "69090 78 18342736334110921710", "7364860 26 18196372524486961390", "77779 3 18411702088392405885", "8809292 202 18261396680291781155", "9709674 26 18411707590462257694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36047, 10, -2 }, { 86, 10, -1 }, { 214, 10, -2 }, { 63, 10, -2 }, { 5, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { -8, 10, -1 }, { -2, 10, -2 }, { 12, 10, -2 }, { -1, 10, -2 }, { 2, 10, -2 }, { -9, 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 { 820901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.37", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.1", "30 0.15", "4 0.17", "5 0.01", "6 0.1", "7 0.03", "8 0.42", "9 -0.18" } }, { 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 { 0, 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 { "6", "1 1 cation", "1 2 acceptor", "5 2 3 4 5 8 rings", "6 1 3 4 6 7 9 rings", "6 5 8 11 14 16 18 rings", "6 6 7 12 13 15 17 rings" } } }, count { heavy-atom 18, 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 1 } } }