PC-Compounds ::= { { id { id cid 41384 }, 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 { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 5, 6, 7, 10, 14, 23, 23, 17, 18, 23, 26, 8, 11, 12, 9, 27, 28, 10, 13, 14, 29, 30, 31, 32, 33, 34, 15, 35, 16, 16, 36, 37, 19, 38, 39, 20, 40, 41, 21, 42, 43, 22, 44, 45, 24, 46, 47, 25, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, 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 } }, 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 { { -17898, 10, -4 }, { 19593, 10, -4 }, { 10193, 10, -4 }, { 1496, 10, -3 }, { -29684, 10, -4 }, { -6803, 10, -4 }, { 27958, 10, -4 }, { 42731, 10, -4 }, { 40887, 10, -4 }, { 27624, 10, -4 }, { 25731, 10, -4 }, { 2334, 10, -3 }, { 50298, 10, -4 }, { 23203, 10, -4 }, { 46044, 10, -4 }, { 32576, 10, -4 }, { -25672, 10, -4 }, { -42218, 10, -4 }, { -36456, 10, -4 }, { -40381, 10, -4 }, { -32375, 10, -4 }, { -53292, 10, -4 }, { 667, 10, -3 }, { -43211, 10, -4 }, { -5165, 10, -3 }, { -12167, 10, -4 }, { 48133, 10, -4 }, { 48132, 10, -4 }, { 2829, 10, -3 }, { 15178, 10, -4 }, { 31747, 10, -4 }, { 29021, 10, -4 }, { 12695, 10, -4 }, { 24472, 10, -4 }, { 60724, 10, -4 }, { 53222, 10, -4 }, { 29507, 10, -4 }, { -22714, 10, -4 }, { -16662, 10, -4 }, { -50687, 10, -4 }, { -45186, 10, -4 }, { -45917, 10, -4 }, { -3839, 10, -3 }, { -37816, 10, -4 }, { -32363, 10, -4 }, { -30377, 10, -4 }, { -23098, 10, -4 }, { -56244, 10, -4 }, { -61417, 10, -4 }, { -45271, 10, -4 }, { -52526, 10, -4 }, { -40052, 10, -4 }, { -43781, 10, -4 }, { -4906, 10, -3 }, { -60983, 10, -4 }, { -18709, 10, -4 }, { -4101, 10, -4 }, { -17778, 10, -4 } }, y { { -21404, 10, -4 }, { 12141, 10, -4 }, { -14879, 10, -4 }, { -17078, 10, -4 }, { -10088, 10, -4 }, { -20829, 10, -4 }, { 23814, 10, -4 }, { 19291, 10, -4 }, { 4695, 10, -4 }, { 1366, 10, -4 }, { 33602, 10, -4 }, { 30148, 10, -4 }, { -507, 10, -3 }, { -11717, 10, -4 }, { -18366, 10, -4 }, { -21669, 10, -4 }, { 3924, 10, -4 }, { -10677, 10, -4 }, { 11695, 10, -4 }, { -4359, 10, -4 }, { 26296, 10, -4 }, { -5061, 10, -4 }, { -17601, 10, -4 }, { 34185, 10, -4 }, { 1524, 10, -4 }, { -23885, 10, -4 }, { 21307, 10, -4 }, { 23824, 10, -4 }, { 28957, 10, -4 }, { 36476, 10, -4 }, { 42669, 10, -4 }, { 3922, 10, -3 }, { 32721, 10, -4 }, { 23146, 10, -4 }, { -2539, 10, -4 }, { -26237, 10, -4 }, { -32087, 10, -4 }, { 8812, 10, -4 }, { 4382, 10, -4 }, { -6343, 10, -4 }, { -21188, 10, -4 }, { 11972, 10, -4 }, { 7032, 10, -4 }, { 6256, 10, -4 }, { -934, 10, -3 }, { 30973, 10, -4 }, { 26807, 10, -4 }, { -15525, 10, -4 }, { -88, 10, -4 }, { 29933, 10, -4 }, { 34204, 10, -4 }, { 44576, 10, -4 }, { -3388, 10, -4 }, { 1211, 10, -3 }, { 859, 10, -4 }, { -1574, 10, -3 }, { -24934, 10, -4 }, { -33277, 10, -4 } }, z { { 805, 10, -4 }, { -603, 10, -4 }, { -1548, 10, -4 }, { 21006, 10, -4 }, { 4379, 10, -4 }, { 13839, 10, -4 }, { -3066, 10, -4 }, { -3789, 10, -4 }, { -5422, 10, -4 }, { -3261, 10, -4 }, { 8473, 10, -4 }, { -16251, 10, -4 }, { -8149, 10, -4 }, { -3715, 10, -4 }, { -8745, 10, -4 }, { -6533, 10, -4 }, { 6, 10, -1 }, { -3202, 10, -4 }, { 1353, 10, -3 }, { -1699, 10, -3 }, { 15518, 10, -4 }, { -25154, 10, -4 }, { 11921, 10, -4 }, { 22694, 10, -4 }, { -38759, 10, -4 }, { 27023, 10, -4 }, { 5526, 10, -4 }, { -12155, 10, -4 }, { 18065, 10, -4 }, { 9169, 10, -4 }, { 7275, 10, -4 }, { -18549, 10, -4 }, { -15804, 10, -4 }, { -24605, 10, -4 }, { -9741, 10, -4 }, { -10886, 10, -4 }, { -7017, 10, -4 }, { -3344, 10, -4 }, { 12273, 10, -4 }, { 2203, 10, -4 }, { -4478, 10, -4 }, { 8049, 10, -4 }, { 23272, 10, -4 }, { -16321, 10, -4 }, { -22573, 10, -4 }, { 5805, 10, -4 }, { 21337, 10, -4 }, { -2655, 10, -3 }, { -19726, 10, -4 }, { 32568, 10, -4 }, { 16944, 10, -4 }, { 24063, 10, -4 }, { -44571, 10, -4 }, { -37719, 10, -4 }, { -44438, 10, -4 }, { 30274, 10, -4 }, { 34334, 10, -4 }, { 2667, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000A1A800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 599753, 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 { 35622, 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 { "10074138 170 14795006640683880283", "10906281 52 18189357765868067430", "11513181 2 16836571160095121229", "12549972 3 15070592844270476755", "14251764 38 18265628739238739488", "14347329 18 16515962575580743438", "14747282 140 16319242727386530889", "14848178 96 18187367691922276316", "15003188 100 18115013221255336535", "20567600 299 18272664462826777600", "21033648 144 18261113027513320622", "21033648 29 17313097570836966055", "21475661 188 17896309389038532390", "21716022 299 13824510716122696229", "21864079 5 18339371764358430899", "22393880 68 18041546019014450343", "23558518 356 18337408126569453065", "3388396 114 18058161911505667445", "469060 322 16444207459590182787", "508180 173 16667930312925875815", "508706 21 18113617854757613453", "5895379 119 18271524213201882962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 1191, 10, -2 }, { 401, 10, -2 }, { 275, 10, -2 }, { 46, 10, -1 }, { 337, 10, -2 }, { 126, 10, -2 }, { 213, 10, -2 }, { 729, 10, -2 }, { -66, 10, -2 }, { -198, 10, -2 }, { 562, 10, -2 }, { -23, 10, -2 }, { -242, 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 { 1024554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3067, 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 { 3, 92, 114, 38, 133, 168, 105, 182, 54, 74, 214, 119, 60, 222, 138, 56, 166, 86, 34, 187, 193, 42, 160, 185, 28, 132, 204, 190, 68, 108, 196, 225, 45, 162, 122, 129, 103, 128, 223, 48, 183, 188, 179, 93, 77, 141, 144, 26, 177, 210, 73, 120, 19, 208, 20, 53, 62, 66, 59, 78, 69, 140, 112, 106, 127, 25, 55, 143, 153, 139, 36, 218, 121, 207, 151, 213, 87, 134, 115, 14, 84, 169, 199, 176, 174, 27, 131, 123, 161, 216, 76, 79, 17, 58, 43, 113, 184, 49, 142, 75, 221, 149, 130, 137, 97, 135, 31, 63, 170, 201, 33, 145, 157, 89, 72, 41, 10, 67, 2, 180, 96, 217, 21, 65, 178, 181, 159, 107, 30, 13, 11, 64, 147, 83, 100, 18, 50, 212, 146, 15, 12, 192, 39, 47, 198, 173, 8, 5, 71, 91, 150, 4, 158, 57, 117, 1, 205, 195, 7, 52, 186, 172, 165, 175, 61, 152, 109, 194, 110, 156, 40, 90, 16, 206, 94, 124, 95, 81, 80, 51, 82, 220, 44, 202, 154, 219, 98, 104, 215, 101, 167, 155, 70, 209, 9, 6, 189, 191, 32, 35, 85, 118, 24, 126, 88, 224, 99, 37, 136, 163, 111, 125, 164, 22, 148, 23, 200, 29, 102, 116, 171, 197, 203, 46, 211 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 0.03", "10 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.27", "18 0.27", "2 -0.36", "23 0.78", "26 0.3", "3 -0.23", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.56", "6 -0.37", "7 0.28", "8 0.14", "9 -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 { 116, 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 { "7", "1 2 acceptor", "1 24 hydrophobe", "1 25 hydrophobe", "1 4 acceptor", "3 7 11 12 hydrophobe", "5 2 7 8 9 10 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 } } }