PC-Compounds ::= { { id { id cid 53871700 }, 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 }, element { s, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 18, 18, 18 }, aid2 { 17, 18, 11, 15, 31, 12, 16, 32, 15, 16, 13, 33, 34, 14, 35, 36, 16, 17, 15, 17, 11, 13, 19, 20, 12, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -126, 10, -4 }, { -22102, 10, -4 }, { 24543, 10, -4 }, { 1345, 10, -4 }, { -70198, 10, -4 }, { 73152, 10, -4 }, { 12647, 10, -4 }, { -11335, 10, -4 }, { -46063, 10, -4 }, { 48827, 10, -4 }, { -3503, 10, -3 }, { 37265, 10, -4 }, { -60062, 10, -4 }, { 62491, 10, -4 }, { -10115, 10, -4 }, { 12316, 10, -4 }, { 456, 10, -4 }, { -1801, 10, -3 }, { -44893, 10, -4 }, { -44861, 10, -4 }, { 47991, 10, -4 }, { 47952, 10, -4 }, { -36191, 10, -4 }, { -36159, 10, -4 }, { 38057, 10, -4 }, { 38018, 10, -4 }, { -61367, 10, -4 }, { -61426, 10, -4 }, { 63469, 10, -4 }, { 63528, 10, -4 }, { -21156, 10, -4 }, { 24317, 10, -4 }, { -69243, 10, -4 }, { -79451, 10, -4 }, { 72494, 10, -4 }, { 82175, 10, -4 }, { -19719, 10, -4 }, { -22675, 10, -4 }, { -22676, 10, -4 } }, y { { -34876, 10, -4 }, { 10179, 10, -4 }, { 8497, 10, -4 }, { 9719, 10, -4 }, { 18958, 10, -4 }, { 14724, 10, -4 }, { -11448, 10, -4 }, { -10653, 10, -4 }, { 14638, 10, -4 }, { 11651, 10, -4 }, { 4079, 10, -4 }, { 1673, 10, -4 }, { 8467, 10, -4 }, { 4768, 10, -4 }, { 2719, 10, -4 }, { 1975, 10, -4 }, { -17077, 10, -4 }, { -37992, 10, -4 }, { 21167, 10, -4 }, { 2105, 10, -3 }, { 18238, 10, -4 }, { 18107, 10, -4 }, { -2243, 10, -4 }, { -2347, 10, -4 }, { -4684, 10, -4 }, { -4801, 10, -4 }, { 2156, 10, -4 }, { 2151, 10, -4 }, { -1594, 10, -4 }, { -1617, 10, -4 }, { 2027, 10, -3 }, { 18631, 10, -4 }, { 24724, 10, -4 }, { 14716, 10, -4 }, { 20525, 10, -4 }, { 10011, 10, -4 }, { -48792, 10, -4 }, { -3377, 10, -3 }, { -33784, 10, -4 } }, z { { -6, 10, -4 }, { -2, 10, -3 }, { 19, 10, -4 }, { 0, 10, 0 }, { -54, 10, -4 }, { 44, 10, -4 }, { 17, 10, -4 }, { -1, 10, -4 }, { 64, 10, -4 }, { -7, 10, -3 }, { -28, 10, -4 }, { 31, 10, -4 }, { 35, 10, -4 }, { -36, 10, -4 }, { -6, 10, -4 }, { 11, 10, -4 }, { 11, 10, -4 }, { -1, 10, -3 }, { -8689, 10, -4 }, { 8899, 10, -4 }, { 8678, 10, -4 }, { -891, 10, -3 }, { -8916, 10, -4 }, { 8789, 10, -4 }, { 8933, 10, -4 }, { -879, 10, -3 }, { -882, 10, -3 }, { 8881, 10, -4 }, { 8824, 10, -4 }, { -8877, 10, -4 }, { -33, 10, -4 }, { 22, 10, -4 }, { 8296, 10, -4 }, { 448, 10, -4 }, { -831, 10, -3 }, { -454, 10, -4 }, { -2, 10, -3 }, { -8954, 10, -4 }, { 894, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0336045400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2724, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50793, 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 { "10411042 1 17690280838653216687", "10756046 70 17459200731664778118", "13052359 8 18337394949647056219", "13533116 47 17917428667210225098", "15927050 60 18411135835689405062", "17539 30 17983571094058501199", "20281389 69 18187080642326578196", "20554085 129 17988627585331762074", "20621476 66 18410013260476834204", "20645477 56 18410011061585219988", "20645477 70 18119246169835387691", "20681677 155 18335698390894944026", "21054139 6 18341603855068588591", "21236236 1 18340768259963709583", "22224240 67 18409446986339843609", "23402539 116 18271802453762420188", "23558518 356 17828203525505424032", "23559900 14 18272088345041651288", "293599 30 18410572885845779048", "335352 9 18411139139298996876", "33824 294 18264490590491330795", "366044 4 18410012134720278675", "42630746 31 18269835324428670807", "474229 33 18408605859812511833", "5486654 2 18413108355306616385", "559249 180 18409444826356597498", "5758199 1 18342741793489238777", "59755656 520 18408597076151042446", "6669772 16 18272938180634090542", "77188 2 17113257196530942007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33941, 10, -2 }, { 1517, 10, -2 }, { 33, 10, -1 }, { 59, 10, -2 }, { 599, 10, -2 }, { 519, 10, -2 }, { 0, 10, 0 }, { -1587, 10, -2 }, { 0, 10, 0 }, { -25, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 648987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 50, 72, 76, 46, 8, 154, 45, 75, 86, 110, 92, 134, 141, 152, 128, 137, 113, 105, 140, 29, 80, 10, 69, 135, 138, 19, 58, 159, 41, 116, 146, 5, 163, 122, 71, 68, 168, 142, 78, 13, 15, 12, 133, 149, 169, 129, 119, 166, 32, 104, 147, 126, 62, 73, 2, 24, 51, 70, 161, 123, 82, 125, 103, 85, 162, 25, 139, 63, 36, 61, 95, 131, 109, 23, 117, 153, 97, 38, 167, 101, 143, 60, 22, 144, 156, 59, 7, 89, 20, 26, 132, 115, 43, 118, 53, 87, 34, 151, 127, 57, 28, 93, 81, 27, 44, 130, 100, 164, 107, 106, 165, 74, 150, 47, 145, 48, 84, 108, 55, 94, 83, 52, 6, 18, 64, 148, 120, 11, 155, 37, 56, 14, 160, 121, 65, 96, 158, 111, 33, 54, 30, 9, 17, 4, 102, 90, 21, 77, 67, 3, 16, 157, 136, 40, 98, 66, 31, 35, 99, 124, 79, 49, 88, 42, 91, 114, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.33", "11 0.37", "12 0.37", "13 0.27", "14 0.27", "15 0.72", "16 0.72", "17 0.72", "18 0.23", "2 -0.87", "3 -0.87", "31 0.4", "32 0.4", "33 0.36", "34 0.36", "35 0.36", "36 0.36", "4 -0.62", "5 -0.99", "6 -0.99", "7 -0.62", "8 -0.62" } }, { 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 { "10", "1 18 hydrophobe", "1 2 donor", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "4 2 4 8 15 cation", "4 3 4 7 16 cation", "6 4 7 8 15 16 17 rings" } } }, count { heavy-atom 18, 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 5 } } }