PC-Compounds ::= { { id { id cid 24793566 }, 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 }, element { cl, s, o, o, o, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 30, 20, 21, 13, 14, 17, 19, 9, 10, 11, 15, 17, 47, 16, 18, 19, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 17, 48, 49, 20, 22, 21, 23, 25, 24, 50, 26, 51, 26, 52, 27, 53, 54, 28, 29, 30, 55, 31, 56, 32, 32, 57, 58 }, order { single, single, single, single, single, double, double, 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, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 21, ltop 2, lbottom 19, right 25, rtop 53, rbottom 27, parity opposite, type planar } }, 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 }, conformers { { x { { 27596, 10, -4 }, { -42239, 10, -4 }, { 67479, 10, -4 }, { -13224, 10, -4 }, { -78, 10, -2 }, { 40809, 10, -4 }, { 1175, 10, -4 }, { -2548, 10, -3 }, { 30094, 10, -4 }, { 45391, 10, -4 }, { 52088, 10, -4 }, { 22025, 10, -4 }, { 56644, 10, -4 }, { 63191, 10, -4 }, { 1079, 10, -3 }, { -18594, 10, -4 }, { -10096, 10, -4 }, { -38355, 10, -4 }, { -18843, 10, -4 }, { -466, 10, -2 }, { -25211, 10, -4 }, { -43173, 10, -4 }, { -59187, 10, -4 }, { -55668, 10, -4 }, { -17292, 10, -4 }, { -63679, 10, -4 }, { -2584, 10, -4 }, { 468, 10, -3 }, { 4096, 10, -4 }, { 18623, 10, -4 }, { 18038, 10, -4 }, { 25302, 10, -4 }, { 23252, 10, -4 }, { 33951, 10, -4 }, { 49002, 10, -4 }, { 37166, 10, -4 }, { 56031, 10, -4 }, { 49103, 10, -4 }, { 17785, 10, -4 }, { 28415, 10, -4 }, { 60463, 10, -4 }, { 53218, 10, -4 }, { 71841, 10, -4 }, { 59951, 10, -4 }, { 5583, 10, -4 }, { 14844, 10, -4 }, { 283, 10, -3 }, { -25513, 10, -4 }, { -12126, 10, -4 }, { -37419, 10, -4 }, { -65682, 10, -4 }, { -59085, 10, -4 }, { -21573, 10, -4 }, { -73408, 10, -4 }, { -527, 10, -4 }, { -1427, 10, -4 }, { 2324, 10, -3 }, { 36157, 10, -4 } }, y { { 16574, 10, -4 }, { 20948, 10, -4 }, { -2615, 10, -4 }, { -22672, 10, -4 }, { 8828, 10, -4 }, { -12557, 10, -4 }, { -29008, 10, -4 }, { -4833, 10, -4 }, { -2093, 10, -3 }, { -2881, 10, -4 }, { -20798, 10, -4 }, { -27133, 10, -4 }, { 5657, 10, -4 }, { -11842, 10, -4 }, { -36139, 10, -4 }, { -1665, 10, -3 }, { -22836, 10, -4 }, { -6691, 10, -4 }, { 7467, 10, -4 }, { 4215, 10, -4 }, { 19406, 10, -4 }, { -19614, 10, -4 }, { 2136, 10, -4 }, { -216, 10, -2 }, { 29132, 10, -4 }, { -10711, 10, -4 }, { 29161, 10, -4 }, { 23513, 10, -4 }, { 34838, 10, -4 }, { 23544, 10, -4 }, { 34869, 10, -4 }, { 29221, 10, -4 }, { -1471, 10, -3 }, { -2866, 10, -3 }, { -8138, 10, -4 }, { 3694, 10, -4 }, { -26797, 10, -4 }, { -27649, 10, -4 }, { -19153, 10, -4 }, { -3321, 10, -3 }, { 12475, 10, -4 }, { 11742, 10, -4 }, { -17924, 10, -4 }, { -6326, 10, -4 }, { -4065, 10, -3 }, { -44247, 10, -4 }, { -28708, 10, -4 }, { -23964, 10, -4 }, { -13493, 10, -4 }, { -28597, 10, -4 }, { 10539, 10, -4 }, { -31672, 10, -4 }, { 38153, 10, -4 }, { -12192, 10, -4 }, { 19074, 10, -4 }, { 39288, 10, -4 }, { 39299, 10, -4 }, { 29382, 10, -4 } }, z { { -24531, 10, -4 }, { 2848, 10, -4 }, { 749, 10, -4 }, { -9313, 10, -4 }, { 14439, 10, -4 }, { 71, 10, -3 }, { 7795, 10, -4 }, { 8195, 10, -4 }, { 6062, 10, -4 }, { 10776, 10, -4 }, { -3852, 10, -4 }, { -5357, 10, -4 }, { 5002, 10, -4 }, { -9272, 10, -4 }, { -305, 10, -4 }, { 13458, 10, -4 }, { 2565, 10, -4 }, { 2077, 10, -4 }, { 9081, 10, -4 }, { -1032, 10, -4 }, { 2868, 10, -4 }, { -843, 10, -4 }, { -6953, 10, -4 }, { -677, 10, -3 }, { -1851, 10, -4 }, { -9851, 10, -4 }, { -1482, 10, -4 }, { -11966, 10, -4 }, { 9367, 10, -4 }, { -11599, 10, -4 }, { 9734, 10, -4 }, { -75, 10, -3 }, { 11974, 10, -4 }, { 12831, 10, -4 }, { 19712, 10, -4 }, { 13801, 10, -4 }, { 4456, 10, -4 }, { -11843, 10, -4 }, { -11593, 10, -4 }, { -11849, 10, -4 }, { 12667, 10, -4 }, { -3444, 10, -4 }, { -12106, 10, -4 }, { -18184, 10, -4 }, { -8823, 10, -4 }, { 584, 10, -3 }, { 17812, 10, -4 }, { 17735, 10, -4 }, { 21736, 10, -4 }, { 1166, 10, -4 }, { -9331, 10, -4 }, { -8973, 10, -4 }, { -6188, 10, -4 }, { -14435, 10, -4 }, { -20428, 10, -4 }, { 17609, 10, -4 }, { 18176, 10, -4 }, { -341, 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 "017A51DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861694, 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 { 45689, 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 { "10006869 2 18121207693525217862", "10670039 82 18336838477205892014", "11513181 2 18055921983002291886", "12156800 1 15576649762101867557", "12645989 146 18198347256467323366", "12838863 1 18335409158807130050", "13383668 262 16082491279335043739", "13402501 40 18411418384855118042", "1361 2 18410851088194437274", "14068700 675 18343580729076652568", "14394314 77 18340492170617908696", "14840074 17 18202559575174143039", "15001296 14 18188208835814125940", "15274700 208 16915364728344133968", "15927050 60 17837769294369534908", "15961568 22 18339644443110724526", "16067689 302 18195252337446058031", "16114785 44 15831384968682653144", "18336668 15 18260269641991550588", "19611394 137 18261406593040196139", "21344244 246 18052528066002218511", "23559900 14 18339915004749382089", "3298306 158 18120375617010683463", "3383291 50 18408602595268680547", "338550 245 18335983163610245148", "392239 28 18196095435119668344", "404807 14 17913500034005788570", "463206 1 18410861000709846289", "6138700 20 18409445895112019955", "6669772 16 17983286320820823697", "9961470 85 18052810635456474840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63171, 10, -2 }, { 1391, 10, -2 }, { 499, 10, -2 }, { 133, 10, -2 }, { 339, 10, -2 }, { 107, 10, -2 }, { -39, 10, -2 }, { -688, 10, -2 }, { -271, 10, -2 }, { 141, 10, -2 }, { 14, 10, -2 }, { 58, 10, -2 }, { 47, 10, -2 }, { -57, 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 { 1325196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3556, 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, 53, 137, 33, 166, 66, 115, 35, 79, 38, 25, 43, 60, 118, 39, 145, 12, 56, 47, 134, 72, 86, 130, 80, 165, 131, 105, 34, 88, 139, 132, 125, 146, 26, 114, 83, 107, 101, 45, 44, 61, 30, 75, 157, 85, 138, 59, 10, 156, 37, 144, 123, 81, 172, 108, 128, 170, 100, 127, 143, 24, 49, 112, 89, 92, 11, 122, 141, 97, 29, 121, 135, 111, 27, 52, 171, 160, 54, 103, 133, 173, 28, 162, 40, 110, 73, 22, 104, 14, 90, 126, 167, 142, 140, 65, 63, 95, 62, 152, 155, 96, 48, 41, 91, 3, 147, 71, 19, 69, 32, 151, 116, 16, 98, 119, 17, 36, 55, 149, 76, 13, 57, 15, 82, 117, 18, 46, 51, 154, 94, 8, 20, 31, 6, 67, 164, 168, 50, 87, 129, 150, 4, 106, 5, 58, 93, 78, 102, 23, 153, 2, 74, 7, 99, 161, 124, 163, 84, 158, 9, 77, 136, 169, 64, 159, 113, 42, 148, 120, 109, 70, 21, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.27", "11 0.27", "13 0.28", "14 0.28", "15 0.3", "16 0.36", "17 0.57", "18 0.12", "19 0.62", "2 -0.2", "20 0.1", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.18", "26 -0.15", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.18", "31 -0.15", "32 -0.15", "4 -0.57", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 -0.73", "8 -0.48", "9 0.27" } }, { 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 { 96, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 18 20 22 23 24 26 rings", "6 2 8 18 19 20 21 rings", "6 27 28 29 30 31 32 rings", "6 3 6 10 11 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }