PC-Compounds ::= { { id { id cid 54424730 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 7, 9, 12, 25, 13, 26, 12, 13, 10, 23, 24, 8, 12, 14, 11, 15, 16, 10, 17, 18, 13, 19, 20, 21, 22 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 13, below 19, parity clockwise, 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 }, conformers { { x { { -3129, 10, -4 }, { -40029, 10, -4 }, { 27279, 10, -4 }, { -31926, 10, -4 }, { 36559, 10, -4 }, { 3219, 10, -3 }, { -17491, 10, -4 }, { -17596, 10, -4 }, { 9481, 10, -4 }, { 23355, 10, -4 }, { -18315, 10, -4 }, { -30234, 10, -4 }, { 29855, 10, -4 }, { -16851, 10, -4 }, { -8924, 10, -4 }, { -26364, 10, -4 }, { 6523, 10, -4 }, { 9725, 10, -4 }, { 22929, 10, -4 }, { -27153, 10, -4 }, { -9435, 10, -4 }, { -18943, 10, -4 }, { 41147, 10, -4 }, { 28235, 10, -4 }, { -48277, 10, -4 }, { 31469, 10, -4 } }, y { { -3586, 10, -4 }, { -11023, 10, -4 }, { 9583, 10, -4 }, { -153, 10, -4 }, { 10178, 10, -4 }, { -16814, 10, -4 }, { -3077, 10, -4 }, { 923, 10, -3 }, { -788, 10, -3 }, { -9157, 10, -4 }, { 22872, 10, -4 }, { -452, 10, -3 }, { 4346, 10, -4 }, { -1211, 10, -3 }, { 9073, 10, -4 }, { 843, 10, -3 }, { -17435, 10, -4 }, { -335, 10, -4 }, { -14579, 10, -4 }, { 23669, 10, -4 }, { 24816, 10, -4 }, { 3077, 10, -3 }, { -18347, 10, -4 }, { -26068, 10, -4 }, { -11763, 10, -4 }, { 18375, 10, -4 } }, z { { -688, 10, -3 }, { 3014, 10, -4 }, { -15622, 10, -4 }, { -15134, 10, -4 }, { 5071, 10, -4 }, { 782, 10, -3 }, { 4315, 10, -4 }, { 13538, 10, -4 }, { 5322, 10, -4 }, { -996, 10, -4 }, { 6747, 10, -4 }, { -3827, 10, -4 }, { -337, 10, -3 }, { 10513, 10, -4 }, { 2023, 10, -3 }, { 20104, 10, -4 }, { 9803, 10, -4 }, { 13245, 10, -4 }, { -1052, 10, -3 }, { 349, 10, -4 }, { 664, 10, -4 }, { 14305, 10, -4 }, { 3197, 10, -4 }, { 9445, 10, -4 }, { -2244, 10, -4 }, { -16798, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033E749A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1609, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50872, 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 { "12162725 195 18410857616423401082", "124424 183 14923939063807346452", "12500047 106 12324242797383804472", "12932764 1 16558747884331796927", "14144814 61 18341897372384348082", "15775835 57 18271537402920114392", "18186145 218 18113621140344167554", "20279233 1 16008752411574401482", "20559304 39 18272368655401651834", "20711983 171 18059299755536328696", "20715346 28 16081667628787103298", "22096605 113 17676490604696923812", "22802520 49 14619685401572027858", "22926399 37 18262243329851390141", "23557571 272 17132115719311510048", "25610 137 18412266172570614851", "3248919 1 18411140195117302266", "7615 1 18337955575948771920", "8030462 33 18410865351738518362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24293, 10, -2 }, { 699, 10, -2 }, { 166, 10, -2 }, { 123, 10, -2 }, { 11, 10, -1 }, { 85, 10, -2 }, { -29, 10, -2 }, { -7, 10, -1 }, { -33, 10, -2 }, { -34, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { -86, 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 { 44876, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 134, 78, 103, 142, 51, 120, 2, 87, 4, 126, 124, 64, 29, 115, 117, 54, 74, 69, 18, 83, 61, 21, 100, 41, 108, 121, 122, 88, 130, 40, 104, 60, 91, 56, 73, 50, 138, 47, 107, 17, 82, 26, 136, 98, 93, 42, 116, 12, 28, 53, 140, 137, 66, 95, 3, 123, 63, 131, 37, 127, 76, 101, 25, 57, 106, 32, 81, 11, 119, 20, 30, 94, 96, 39, 44, 23, 55, 129, 38, 125, 97, 84, 52, 132, 79, 86, 114, 90, 111, 27, 70, 75, 49, 48, 59, 9, 113, 109, 112, 34, 24, 77, 58, 62, 13, 118, 80, 36, 102, 22, 89, 141, 85, 35, 6, 10, 139, 135, 43, 67, 128, 105, 7, 45, 16, 71, 19, 68, 110, 8, 15, 99, 92, 31, 133, 65, 72, 33, 143, 46, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.46", "10 0.33", "12 0.66", "13 0.66", "2 -0.65", "23 0.36", "24 0.36", "25 0.5", "26 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.99", "7 0.29", "9 0.23" } }, { 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 { "10", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 4 12 anion", "3 3 5 13 anion", "4 1 7 8 9 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }