PC-Compounds ::= { { id { id cid 9548609 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 50, 7, 54, 16, 58, 25, 59, 25, 7, 8, 26, 15, 27, 12, 28, 29, 10, 11, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 19, 37, 38, 39, 17, 40, 17, 18, 41, 44, 21, 42, 43, 47, 48, 49, 22, 23, 45, 46, 23, 51, 24, 52, 53, 55, 25, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 18, below 41, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 36, right 14, rtop 11, rbottom 39, parity same, type planar }, planar { left 15, ltop 7, lbottom 40, right 17, rtop 44, rbottom 16, parity opposite, type planar }, planar { left 21, ltop 18, lbottom 51, right 23, rtop 20, rbottom 55, parity same, 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, 59 }, conformers { { x { { -11078, 10, -4 }, { -7264, 10, -4 }, { 39739, 10, -4 }, { 5823, 10, -4 }, { -3165, 10, -4 }, { -10828, 10, -4 }, { -2145, 10, -4 }, { -5992, 10, -4 }, { -39193, 10, -4 }, { -43687, 10, -4 }, { -25567, 10, -4 }, { -16327, 10, -4 }, { -57465, 10, -4 }, { -25056, 10, -4 }, { 12301, 10, -4 }, { 37102, 10, -4 }, { 22373, 10, -4 }, { 43928, 10, -4 }, { -62131, 10, -4 }, { 32694, 10, -4 }, { 38332, 10, -4 }, { 19652, 10, -4 }, { 33331, 10, -4 }, { 18735, 10, -4 }, { 5889, 10, -4 }, { -21095, 10, -4 }, { -3006, 10, -4 }, { 2569, 10, -4 }, { -2113, 10, -4 }, { -38742, 10, -4 }, { -46727, 10, -4 }, { -36447, 10, -4 }, { -44058, 10, -4 }, { -18039, 10, -4 }, { -23322, 10, -4 }, { -16761, 10, -4 }, { -64782, 10, -4 }, { -57139, 10, -4 }, { -3219, 10, -3 }, { 14454, 10, -4 }, { 41745, 10, -4 }, { 54561, 10, -4 }, { 43547, 10, -4 }, { 19961, 10, -4 }, { 41406, 10, -4 }, { 33182, 10, -4 }, { -5518, 10, -3 }, { -71985, 10, -4 }, { -62905, 10, -4 }, { -17487, 10, -4 }, { 38445, 10, -4 }, { 11114, 10, -4 }, { 18655, 10, -4 }, { -1972, 10, -4 }, { 29376, 10, -4 }, { 19373, 10, -4 }, { 2708, 10, -3 }, { 49387, 10, -4 }, { -237, 10, -3 } }, y { { 32539, 10, -4 }, { 27775, 10, -4 }, { 29495, 10, -4 }, { -47735, 10, -4 }, { -27512, 10, -4 }, { 18911, 10, -4 }, { 1867, 10, -3 }, { 10264, 10, -4 }, { -13632, 10, -4 }, { -615, 10, -4 }, { -12602, 10, -4 }, { 8112, 10, -4 }, { -2183, 10, -4 }, { -2066, 10, -4 }, { 22046, 10, -4 }, { 16463, 10, -4 }, { 13774, 10, -4 }, { 6058, 10, -4 }, { 10795, 10, -4 }, { -1879, 10, -3 }, { 5607, 10, -4 }, { -20363, 10, -4 }, { -5462, 10, -4 }, { -33882, 10, -4 }, { -35665, 10, -4 }, { 16468, 10, -4 }, { 8625, 10, -4 }, { 15139, 10, -4 }, { 732, 10, -4 }, { -21634, 10, -4 }, { -16684, 10, -4 }, { 2131, 10, -4 }, { 7551, 10, -4 }, { -11235, 10, -4 }, { -2226, 10, -3 }, { 15361, 10, -4 }, { -5279, 10, -4 }, { -10056, 10, -4 }, { -2846, 10, -4 }, { 31676, 10, -4 }, { 16045, 10, -4 }, { 8626, 10, -4 }, { -3603, 10, -4 }, { 4382, 10, -4 }, { -20607, 10, -4 }, { -26563, 10, -4 }, { 14037, 10, -4 }, { 9443, 10, -4 }, { 18785, 10, -4 }, { 33136, 10, -4 }, { 14815, 10, -4 }, { -19316, 10, -4 }, { -12443, 10, -4 }, { 26754, 10, -4 }, { -4841, 10, -4 }, { -41939, 10, -4 }, { -34869, 10, -4 }, { 30693, 10, -4 }, { -49114, 10, -4 } }, z { { 6, 10, -1 }, { -20957, 10, -4 }, { -5146, 10, -4 }, { -17395, 10, -4 }, { -12097, 10, -4 }, { 1511, 10, -4 }, { -11221, 10, -4 }, { 13273, 10, -4 }, { 6319, 10, -4 }, { -375, 10, -4 }, { 13232, 10, -4 }, { 23914, 10, -4 }, { -682, 10, -3 }, { 23915, 10, -4 }, { -8894, 10, -4 }, { -10281, 10, -4 }, { -12107, 10, -4 }, { -1269, 10, -4 }, { -13216, 10, -4 }, { 11516, 10, -4 }, { 12701, 10, -4 }, { 3636, 10, -4 }, { 18388, 10, -4 }, { -3451, 10, -4 }, { -11175, 10, -4 }, { -1313, 10, -4 }, { -15559, 10, -4 }, { 18134, 10, -4 }, { 9584, 10, -4 }, { -1174, 10, -4 }, { 13697, 10, -4 }, { -8124, 10, -4 }, { 692, 10, -3 }, { 5439, 10, -4 }, { 17928, 10, -4 }, { 32, 10, -1 }, { 733, 10, -4 }, { -14442, 10, -4 }, { 32076, 10, -4 }, { -4348, 10, -4 }, { -20211, 10, -4 }, { -335, 10, -4 }, { -6368, 10, -4 }, { -1702, 10, -3 }, { 5142, 10, -4 }, { 19252, 10, -4 }, { -21027, 10, -4 }, { -17782, 10, -4 }, { -5773, 10, -4 }, { 13285, 10, -4 }, { 18476, 10, -4 }, { 10453, 10, -4 }, { -3793, 10, -4 }, { -29055, 10, -4 }, { 28491, 10, -4 }, { 3949, 10, -4 }, { -10487, 10, -4 }, { -4937, 10, -4 }, { -22611, 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 "0091B34100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 197592, 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 { 60964, 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 { "11112662 9 16558457681970984854", "14117953 113 18338510846495834966", "14251757 17 17314211311934032037", "14840074 17 18335995266901788784", "15003188 3 17397275927851987968", "15183329 4 18186796985764697205", "20715895 44 18042112181750523625", "21285901 2 18187638043171099685", "21315764 371 17846777446442299755", "3459 83 18188486879275724873", "35225 105 17560796671502938838", "392239 28 11095890410466814573", "445580 13 18336266824740938597", "445580 8 18337387253197387554", "6287921 2 18057063331827402402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 992, 10, -2 }, { 471, 10, -2 }, { 215, 10, -2 }, { 11, 10, 0 }, { 386, 10, -2 }, { 69, 10, -2 }, { -21, 10, -1 }, { -101, 10, -2 }, { -306, 10, -2 }, { -31, 10, -1 }, { 57, 10, -2 }, { 15, 10, -2 }, { -7, 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 { 922867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 296, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 175, 9, 144, 82, 201, 59, 157, 66, 34, 76, 28, 133, 123, 80, 57, 53, 1, 77, 41, 55, 200, 88, 131, 184, 43, 15, 118, 36, 126, 97, 125, 127, 142, 98, 182, 47, 113, 95, 26, 29, 148, 92, 69, 115, 140, 63, 143, 3, 159, 39, 138, 191, 13, 152, 50, 185, 187, 11, 96, 161, 17, 94, 186, 44, 149, 42, 102, 171, 169, 116, 56, 114, 176, 120, 90, 154, 40, 93, 60, 78, 174, 83, 121, 132, 54, 192, 117, 167, 135, 61, 74, 130, 198, 32, 128, 153, 137, 177, 173, 86, 111, 67, 72, 79, 23, 100, 8, 168, 109, 107, 170, 22, 150, 65, 190, 31, 165, 37, 30, 51, 89, 87, 58, 105, 129, 20, 163, 166, 14, 33, 162, 197, 179, 181, 21, 99, 48, 19, 103, 155, 124, 145, 4, 146, 62, 45, 183, 6, 134, 7, 81, 172, 68, 151, 70, 110, 101, 108, 180, 91, 52, 49, 24, 141, 158, 199, 84, 194, 119, 189, 18, 106, 160, 25, 16, 156, 75, 85, 73, 71, 147, 64, 195, 5, 122, 193, 196, 38, 10, 35, 46, 164, 178, 188, 27, 12, 139, 112, 104, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "18 0.14", "2 -0.68", "20 0.14", "21 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "5 -0.57", "50 0.4", "51 0.15", "54 0.4", "55 0.15", "58 0.4", "59 0.5", "6 0.28", "7 0.42", "8 0.14" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 22 23 24 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }