PC-Compounds ::= { { id { id cid 92817 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 18, 20, 17, 21, 18, 22, 22, 31, 21, 32, 19, 52, 23, 57, 24, 58, 25, 59, 26, 60, 27, 61, 28, 62, 29, 63, 30, 64, 33, 65, 34, 66, 18, 19, 35, 23, 20, 36, 28, 37, 25, 38, 24, 39, 40, 41, 26, 42, 27, 43, 29, 44, 30, 45, 46, 47, 31, 48, 32, 49, 33, 50, 34, 51, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 17, above 2, top 19, bottom 18, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 3, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 17, bottom 20, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 19, bottom 28, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 5, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 4, bottom 24, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 8, top 22, bottom 26, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 9, top 21, bottom 27, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 10, top 29, bottom 24, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 30, bottom 25, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 13, top 26, bottom 31, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 14, top 27, bottom 32, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 29, bottom 33, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 30, bottom 34, below 51, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -12695, 10, -4 }, { 12983, 10, -4 }, { -1227, 10, -3 }, { -26422, 10, -4 }, { 27216, 10, -4 }, { 9328, 10, -4 }, { -10262, 10, -4 }, { -31312, 10, -4 }, { 33983, 10, -4 }, { -35872, 10, -4 }, { 42323, 10, -4 }, { -12058, 10, -4 }, { -19994, 10, -4 }, { 26682, 10, -4 }, { -1493, 10, -3 }, { 15551, 10, -4 }, { 6925, 10, -4 }, { -8288, 10, -4 }, { 9179, 10, -4 }, { -3125, 10, -4 }, { 26432, 10, -4 }, { -25674, 10, -4 }, { -15083, 10, -4 }, { -3276, 10, -3 }, { 35395, 10, -4 }, { -27324, 10, -4 }, { 32147, 10, -4 }, { -56, 10, -4 }, { -27051, 10, -4 }, { 3179, 10, -3 }, { -20277, 10, -4 }, { 23027, 10, -4 }, { -21289, 10, -4 }, { 23782, 10, -4 }, { 10818, 10, -4 }, { 18562, 10, -4 }, { -8054, 10, -4 }, { 30721, 10, -4 }, { -31786, 10, -4 }, { -25976, 10, -4 }, { -12906, 10, -4 }, { -43499, 10, -4 }, { 45897, 10, -4 }, { -17412, 10, -4 }, { 22733, 10, -4 }, { 3809, 10, -4 }, { 7205, 10, -4 }, { -37286, 10, -4 }, { 41995, 10, -4 }, { -9619, 10, -4 }, { 12503, 10, -4 }, { 10398, 10, -4 }, { -31755, 10, -4 }, { -16423, 10, -4 }, { 20326, 10, -4 }, { 3401, 10, -3 }, { -14557, 10, -4 }, { -34798, 10, -4 }, { 36268, 10, -4 }, { -44795, 10, -4 }, { 50837, 10, -4 }, { -9834, 10, -4 }, { -10795, 10, -4 }, { 17495, 10, -4 }, { -15718, 10, -4 }, { 16192, 10, -4 } }, y { { 23829, 10, -4 }, { 8203, 10, -4 }, { 2156, 10, -4 }, { 2113, 10, -4 }, { -559, 10, -3 }, { 40394, 10, -4 }, { 13563, 10, -4 }, { -12757, 10, -4 }, { 12937, 10, -4 }, { -35036, 10, -4 }, { -14006, 10, -4 }, { 37571, 10, -4 }, { -33172, 10, -4 }, { -33787, 10, -4 }, { 6207, 10, -4 }, { -24043, 10, -4 }, { 17228, 10, -4 }, { 15746, 10, -4 }, { 31416, 10, -4 }, { 3439, 10, -3 }, { 5226, 10, -4 }, { 1183, 10, -4 }, { 2094, 10, -3 }, { -11451, 10, -4 }, { 253, 10, -3 }, { -23986, 10, -4 }, { -10879, 10, -4 }, { 34881, 10, -4 }, { -22149, 10, -4 }, { -22034, 10, -4 }, { -8934, 10, -4 }, { -18128, 10, -4 }, { -6146, 10, -4 }, { -28415, 10, -4 }, { 15379, 10, -4 }, { 32781, 10, -4 }, { 43721, 10, -4 }, { 13989, 10, -4 }, { 9461, 10, -4 }, { 20183, 10, -4 }, { 31535, 10, -4 }, { -10688, 10, -4 }, { 2409, 10, -4 }, { -26592, 10, -4 }, { -10338, 10, -4 }, { 25261, 10, -4 }, { 42752, 10, -4 }, { -22463, 10, -4 }, { -24284, 10, -4 }, { -9115, 10, -4 }, { -17247, 10, -4 }, { 49381, 10, -4 }, { -5266, 10, -4 }, { -14, 10, -1 }, { -38245, 10, -4 }, { -29274, 10, -4 }, { 17177, 10, -4 }, { -4642, 10, -4 }, { 21306, 10, -4 }, { -32949, 10, -4 }, { -14439, 10, -4 }, { 3776, 10, -3 }, { -32769, 10, -4 }, { -32021, 10, -4 }, { 7805, 10, -4 }, { -30712, 10, -4 } }, z { { -358, 10, -4 }, { 1684, 10, -4 }, { 9173, 10, -4 }, { -9848, 10, -4 }, { 14692, 10, -4 }, { 171, 10, -2 }, { 34427, 10, -4 }, { 23402, 10, -4 }, { -16317, 10, -4 }, { 5504, 10, -4 }, { -22805, 10, -4 }, { -24522, 10, -4 }, { -18363, 10, -4 }, { -9046, 10, -4 }, { -34271, 10, -4 }, { 31084, 10, -4 }, { 10931, 10, -4 }, { 10654, 10, -4 }, { 6047, 10, -4 }, { -2573, 10, -4 }, { 5386, 10, -4 }, { 4392, 10, -4 }, { 23326, 10, -4 }, { 9305, 10, -4 }, { -6712, 10, -4 }, { 2477, 10, -4 }, { -13265, 10, -4 }, { -17466, 10, -4 }, { -1271, 10, -3 }, { -2799, 10, -4 }, { -16582, 10, -4 }, { 9179, 10, -4 }, { -31553, 10, -4 }, { 20428, 10, -4 }, { 21014, 10, -4 }, { 586, 10, -4 }, { 41, 10, -3 }, { 10425, 10, -4 }, { 8064, 10, -4 }, { 23272, 10, -4 }, { 25001, 10, -4 }, { 7162, 10, -4 }, { -3519, 10, -4 }, { 637, 10, -3 }, { -18857, 10, -4 }, { -20988, 10, -4 }, { -19723, 10, -4 }, { -16643, 10, -4 }, { 536, 10, -4 }, { -13932, 10, -4 }, { 6159, 10, -4 }, { 13542, 10, -4 }, { -34653, 10, -4 }, { -37415, 10, -4 }, { 17087, 10, -4 }, { 24245, 10, -4 }, { 42366, 10, -4 }, { 27471, 10, -4 }, { -11925, 10, -4 }, { 2251, 10, -4 }, { -18126, 10, -4 }, { -33986, 10, -4 }, { -15233, 10, -4 }, { -11701, 10, -4 }, { -43829, 10, -4 }, { 38131, 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 "00016A9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1090463, 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 { 152473, 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 { "12156800 1 13175082016417319533", "12160290 23 18051404076606366081", "12553582 1 18343300379212503170", "12633257 1 14189309161185535799", "12788726 201 18122334679794652369", "13911987 19 17243888902085324580", "14863182 85 17478334587498848016", "15664445 248 16808397673703223431", "17809404 112 17985796368148683470", "17921350 177 17105958118749161166", "20587220 17 17191830415239906547", "20764821 26 16827860794134363862", "22907989 373 18048041770170167436", "238 59 17686320367435482599", "25265897 201 15761293871996009863", "26353 1 18187085082810949453", "3027735 51 17692517928334612901", "35225 105 18052821338483399727", "513532 50 16111116892618333085", "5845 1 11059429474638234377", "6287921 2 17689726680212371031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6058, 10, -1 }, { 603, 10, -2 }, { 517, 10, -2 }, { 329, 10, -2 }, { 261, 10, -2 }, { 205, 10, -2 }, { -28, 10, -2 }, { -559, 10, -2 }, { -134, 10, -2 }, { -59, 10, -2 }, { 1, 10, -2 }, { -93, 10, -2 }, { 12, 10, -2 }, { -27, 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 { 1256207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 16, 12, 11, 6, 22, 21, 3, 18, 15, 17, 7, 23, 20, 14, 9, 8, 5, 19, 2, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.68", "17 0.28", "18 0.56", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.56", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "5 -0.56", "52 0.4", "57 0.4", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 114, 10, -1 } }, { 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 1 17 18 19 20 rings", "6 4 22 24 26 29 31 rings", "6 5 21 25 27 30 32 rings" } } }, count { heavy-atom 34, atom-chiral 14, atom-chiral-def 14, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }