PC-Compounds ::= { { id { id cid 22997395 }, 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, 37, 38, 39, 40, 41, 42 }, element { cl, o, o, n, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 22, 13, 23, 14, 24, 8, 16, 17, 8, 12, 9, 12, 8, 9, 10, 11, 13, 25, 14, 26, 15, 14, 18, 19, 27, 28, 29, 30, 31, 32, 20, 33, 21, 34, 22, 35, 22, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 71886, 10, -4 }, { -4905, 10, -3 }, { -39606, 10, -4 }, { -7449, 10, -4 }, { 10028, 10, -4 }, { 529, 10, -3 }, { -12817, 10, -4 }, { -3252, 10, -4 }, { -7909, 10, -4 }, { -26638, 10, -4 }, { -1718, 10, -3 }, { 1354, 10, -3 }, { -35678, 10, -4 }, { -30941, 10, -4 }, { 27657, 10, -4 }, { -9549, 10, -4 }, { -9522, 10, -4 }, { 32459, 10, -4 }, { 36534, 10, -4 }, { 46135, 10, -4 }, { 50213, 10, -4 }, { 55012, 10, -4 }, { -55499, 10, -4 }, { -43666, 10, -4 }, { -30569, 10, -4 }, { -1365, 10, -3 }, { 65, 10, -4 }, { -14761, 10, -4 }, { -15596, 10, -4 }, { -18039, 10, -4 }, { -639, 10, -4 }, { -11488, 10, -4 }, { 25812, 10, -4 }, { 33099, 10, -4 }, { 4974, 10, -3 }, { 57014, 10, -4 }, { -66111, 10, -4 }, { -54554, 10, -4 }, { -5126, 10, -3 }, { -50598, 10, -4 }, { -48806, 10, -4 }, { -35022, 10, -4 } }, y { { 10845, 10, -4 }, { -331, 10, -4 }, { 25663, 10, -4 }, { -29304, 10, -4 }, { -13646, 10, -4 }, { 9857, 10, -4 }, { -5779, 10, -4 }, { -15844, 10, -4 }, { 7308, 10, -4 }, { -8324, 10, -4 }, { 17651, 10, -4 }, { -756, 10, -4 }, { 2201, 10, -4 }, { 15202, 10, -4 }, { 2051, 10, -4 }, { -34917, 10, -4 }, { -37547, 10, -4 }, { 14231, 10, -4 }, { -7411, 10, -4 }, { 1695, 10, -3 }, { -4693, 10, -4 }, { 7488, 10, -4 }, { -2843, 10, -4 }, { 31948, 10, -4 }, { -18399, 10, -4 }, { 27896, 10, -4 }, { -37416, 10, -4 }, { -27856, 10, -4 }, { -4404, 10, -3 }, { -33931, 10, -4 }, { -37432, 10, -4 }, { -47989, 10, -4 }, { 21773, 10, -4 }, { -16956, 10, -4 }, { 26473, 10, -4 }, { -12149, 10, -4 }, { -4631, 10, -4 }, { 581, 10, -3 }, { -11732, 10, -4 }, { 40032, 10, -4 }, { 24804, 10, -4 }, { 36215, 10, -4 } }, z { { 1331, 10, -4 }, { -237, 10, -4 }, { 2515, 10, -4 }, { -3059, 10, -4 }, { -1355, 10, -4 }, { 1067, 10, -4 }, { -632, 10, -4 }, { -1638, 10, -4 }, { 748, 10, -4 }, { -953, 10, -4 }, { 1784, 10, -4 }, { 2, 10, -4 }, { 104, 10, -4 }, { 1473, 10, -4 }, { 326, 10, -4 }, { -16217, 10, -4 }, { 8641, 10, -4 }, { -4486, 10, -4 }, { 5449, 10, -4 }, { -4177, 10, -4 }, { 5758, 10, -4 }, { 944, 10, -4 }, { 1224, 10, -3 }, { -9626, 10, -4 }, { -2048, 10, -4 }, { 2869, 10, -4 }, { -20825, 10, -4 }, { -22775, 10, -4 }, { -15824, 10, -4 }, { 14494, 10, -4 }, { 15052, 10, -4 }, { 5985, 10, -4 }, { -8634, 10, -4 }, { 9366, 10, -4 }, { -798, 10, -3 }, { 9798, 10, -4 }, { 1031, 10, -3 }, { 18875, 10, -4 }, { 17021, 10, -4 }, { -7147, 10, -4 }, { -16134, 10, -4 }, { -14812, 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 "015EE99300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1152502, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35697, 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 { "10411042 1 17762899170614965879", "10616163 171 18339924943573067878", "1100329 8 18266463294064915185", "11578080 2 16519057563775068199", "12107183 9 17756697542934324400", "12236239 1 18114179718717207480", "12293681 160 17846494777528270424", "12390115 104 18200327527873042273", "12403259 118 17967536756976529356", "12788726 201 18193261099685462186", "13140716 1 18122911103070875099", "13540713 4 18048329855960849999", "13583140 156 17168136853929300705", "13785724 45 17615964414277529850", "138480 1 17473825026478079811", "14787075 74 18272368698403870851", "14790565 3 18409732833176958896", "15042514 8 18193280912875649771", "15131766 46 15794001440093172948", "15196674 1 18337671919081422664", "15927050 60 18411136926827427958", "17980427 23 17822301158526180829", "20197701 30 18338231574678792527", "20645477 56 18271809055316824034", "20681677 155 18410008858488387610", "21033648 29 18341599417618824784", "21236236 1 18270682103280793575", "21267235 1 18335991917370584320", "21279426 13 18269560434069069078", "21524375 3 18412544292961920659", "22224240 67 18342464759767077827", "23402539 116 18271519887805721287", "23559900 14 18129940208774063496", "23598288 3 18051701245678861438", "283562 15 18411982451864020257", "335352 9 18339643438204058076", "350125 39 18410857676912152513", "3545911 37 18412546531346529744", "3759504 43 18334857225075135339", "4073 2 18189055456121237082", "474229 33 18411703197026900115", "5104073 3 18262239902330403457", "5364581 5 17911501414816033200", "559249 180 18410288091518738146", "633830 44 18128254484874264909", "6669772 16 17988931028670923430", "7226269 152 18060137631031958824", "77188 2 17472700707377697479", "9709674 26 18343026622893572822", "9981440 41 18334298626392882643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4691, 10, -1 }, { 1299, 10, -2 }, { 354, 10, -2 }, { 91, 10, -2 }, { 1396, 10, -2 }, { 239, 10, -2 }, { 12, 10, -2 }, { -842, 10, -2 }, { -183, 10, -2 }, { -382, 10, -2 }, { 86, 10, -2 }, { -51, 10, -2 }, { 41, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1011572, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2627, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.62", "13 0.08", "14 0.08", "16 0.37", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.18", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.84", "5 -0.62", "6 -0.62", "8 0.41", "9 0.31" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "3 4 5 8 cation", "3 5 6 12 cation", "6 15 18 19 20 21 22 rings", "6 5 6 7 8 9 12 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 24, 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 } } }