PC-Compounds ::= { { id { id cid 57812803 }, 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 }, element { s, s, s, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 18, 18, 19, 19 }, aid2 { 12, 14, 3, 15, 18, 16, 30, 17, 31, 16, 17, 20, 34, 20, 12, 13, 22, 19, 32, 33, 15, 16, 14, 17, 21, 23, 24, 25, 26, 19, 27, 28, 20, 29 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 13, above 10, top 14, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 19, above 11, top 18, bottom 20, below 29, parity any, 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 }, conformers { { x { { -3204, 10, -3 }, { 7275, 10, -4 }, { 24371, 10, -4 }, { -22462, 10, -4 }, { -33806, 10, -4 }, { -24807, 10, -4 }, { -28179, 10, -4 }, { 53081, 10, -4 }, { 60455, 10, -4 }, { -20025, 10, -4 }, { 36796, 10, -4 }, { -19184, 10, -4 }, { -25091, 10, -4 }, { -37074, 10, -4 }, { -5401, 10, -4 }, { -22461, 10, -4 }, { -29051, 10, -4 }, { 29531, 10, -4 }, { 36804, 10, -4 }, { 51265, 10, -4 }, { -17155, 10, -4 }, { -10935, 10, -4 }, { -46121, 10, -4 }, { -39251, 10, -4 }, { -2958, 10, -4 }, { -4965, 10, -4 }, { 20711, 10, -4 }, { 36135, 10, -4 }, { 31841, 10, -4 }, { -24575, 10, -4 }, { -36482, 10, -4 }, { 40916, 10, -4 }, { 27194, 10, -4 }, { 62491, 10, -4 } }, y { { 10152, 10, -4 }, { 13053, 10, -4 }, { 1597, 10, -3 }, { 33441, 10, -4 }, { -34211, 10, -4 }, { 20024, 10, -4 }, { -2445, 10, -3 }, { 8315, 10, -4 }, { -8395, 10, -4 }, { -2107, 10, -4 }, { -21865, 10, -4 }, { 10411, 10, -4 }, { -12465, 10, -4 }, { -6749, 10, -4 }, { 1255, 10, -3 }, { 21478, 10, -4 }, { -2407, 10, -3 }, { -1041, 10, -4 }, { -7272, 10, -4 }, { -2769, 10, -4 }, { -15689, 10, -4 }, { -4735, 10, -4 }, { -6498, 10, -4 }, { -12327, 10, -4 }, { 4426, 10, -4 }, { 21984, 10, -4 }, { -6867, 10, -4 }, { -803, 10, -4 }, { -4941, 10, -4 }, { 40837, 10, -4 }, { -41935, 10, -4 }, { -25988, 10, -4 }, { -25266, 10, -4 }, { 11073, 10, -4 } }, z { { 1571, 10, -3 }, { -3858, 10, -4 }, { 7193, 10, -4 }, { -299, 10, -4 }, { 3435, 10, -4 }, { -18578, 10, -4 }, { -1638, 10, -3 }, { -9902, 10, -4 }, { 3552, 10, -4 }, { -4697, 10, -4 }, { -188, 10, -4 }, { 2858, 10, -4 }, { 4325, 10, -4 }, { 11765, 10, -4 }, { 9054, 10, -4 }, { -6673, 10, -4 }, { -4197, 10, -4 }, { 10549, 10, -4 }, { -138, 10, -3 }, { -2287, 10, -4 }, { 11187, 10, -4 }, { -8481, 10, -4 }, { 5595, 10, -4 }, { 20921, 10, -4 }, { 16003, 10, -4 }, { 14625, 10, -4 }, { 13451, 10, -4 }, { 19298, 10, -4 }, { -10872, 10, -4 }, { -6387, 10, -4 }, { -1988, 10, -4 }, { -8554, 10, -4 }, { 198, 10, -4 }, { -10165, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372274300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 259451, 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 { 76293, 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 { "10366900 7 17346307138601528688", "10616163 171 18413110546014289398", "10968037 57 18271246122459135779", "11552529 35 17917710244374601026", "12500047 106 18266452114412899036", "12553582 1 18261949768746862619", "12616971 3 17968103001971024728", "12633257 1 17631752554857959889", "14251751 93 18335139752550753946", "17780758 139 17917714582776711226", "19141452 34 18412832391083923337", "20775530 9 18049716614221576731", "21709351 56 17967536740771872340", "23402539 116 17168427065676762264", "23559900 14 18340193198033962056", "58051976 100 18342176691118703601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37796, 10, -2 }, { 1079, 10, -2 }, { 332, 10, -2 }, { 131, 10, -2 }, { 1785, 10, -2 }, { 106, 10, -2 }, { 16, 10, -2 }, { 445, 10, -2 }, { -15, 10, -2 }, { -397, 10, -2 }, { 73, 10, -2 }, { -103, 10, -2 }, { -27, 10, -2 }, { -11, 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 { 725792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 154, 191, 130, 92, 193, 106, 167, 77, 49, 134, 58, 175, 23, 5, 153, 138, 26, 177, 157, 96, 30, 43, 118, 187, 44, 100, 122, 91, 151, 32, 16, 168, 63, 132, 13, 22, 129, 144, 97, 181, 76, 152, 66, 54, 135, 52, 31, 87, 159, 38, 57, 75, 115, 186, 80, 165, 34, 33, 143, 42, 40, 164, 27, 182, 110, 71, 62, 9, 128, 183, 108, 121, 169, 64, 149, 90, 150, 53, 125, 184, 197, 102, 82, 15, 48, 3, 70, 171, 136, 126, 50, 170, 158, 103, 104, 83, 29, 185, 78, 68, 107, 67, 196, 65, 139, 7, 176, 124, 45, 105, 140, 36, 81, 145, 155, 47, 20, 55, 116, 79, 146, 188, 86, 113, 119, 160, 112, 131, 69, 147, 21, 17, 56, 8, 28, 189, 114, 141, 180, 88, 4, 85, 72, 74, 6, 2, 192, 95, 120, 111, 89, 41, 161, 190, 142, 99, 179, 162, 172, 195, 178, 163, 137, 19, 101, 156, 37, 174, 51, 93, 194, 84, 35, 10, 133, 39, 18, 166, 73, 173, 109, 12, 117, 24, 148, 127, 11, 60, 94, 59, 123, 61, 46, 25, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.46", "10 -0.9", "11 -0.99", "12 0.56", "13 0.33", "14 0.23", "15 0.23", "16 0.66", "17 0.66", "18 0.23", "19 0.33", "2 -0.23", "20 0.66", "22 0.36", "3 -0.23", "30 0.5", "31 0.5", "32 0.36", "33 0.36", "34 0.5", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 9, 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 { "15", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 4 6 16 anion", "3 5 7 17 anion", "3 8 9 20 anion", "4 2 3 15 18 hydrophobe", "5 1 10 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }