PC-Compounds ::= { { id { id cid 62794981 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 17, 12, 19, 15, 20, 6, 14, 24, 9, 16, 7, 8, 21, 9, 22, 23, 10, 11, 12, 25, 13, 26, 15, 15, 27, 28, 29, 30, 17, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 21, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -19329, 10, -4 }, { 31177, 10, -4 }, { 35619, 10, -4 }, { -2507, 10, -4 }, { -3398, 10, -3 }, { -7249, 10, -4 }, { -17624, 10, -4 }, { 4083, 10, -4 }, { -24352, 10, -4 }, { 12452, 10, -4 }, { 6317, 10, -4 }, { 23058, 10, -4 }, { 16921, 10, -4 }, { 1874, 10, -4 }, { 25292, 10, -4 }, { -37737, 10, -4 }, { -30931, 10, -4 }, { -48498, 10, -4 }, { 28203, 10, -4 }, { 37212, 10, -4 }, { -12973, 10, -4 }, { -2556, 10, -3 }, { -13052, 10, -4 }, { -10139, 10, -4 }, { 10336, 10, -4 }, { -115, 10, -4 }, { 18052, 10, -4 }, { 5191, 10, -4 }, { -6203, 10, -4 }, { 1039, 10, -3 }, { -32142, 10, -4 }, { -44921, 10, -4 }, { -57071, 10, -4 }, { -51986, 10, -4 }, { 35627, 10, -4 }, { 29291, 10, -4 }, { 18386, 10, -4 }, { 45881, 10, -4 }, { 28597, 10, -4 }, { 39478, 10, -4 } }, y { { 10308, 10, -4 }, { 2423, 10, -4 }, { 18251, 10, -4 }, { -32425, 10, -4 }, { 394, 10, -4 }, { -18444, 10, -4 }, { -15911, 10, -4 }, { -8749, 10, -4 }, { -2422, 10, -4 }, { -7624, 10, -4 }, { -813, 10, -4 }, { 1435, 10, -4 }, { 8248, 10, -4 }, { -37082, 10, -4 }, { 9372, 10, -4 }, { 13574, 10, -4 }, { 20559, 10, -4 }, { 18969, 10, -4 }, { -6048, 10, -4 }, { 25984, 10, -4 }, { -17398, 10, -4 }, { -23491, 10, -4 }, { -17122, 10, -4 }, { -38409, 10, -4 }, { -14066, 10, -4 }, { -1574, 10, -4 }, { 14081, 10, -4 }, { -47484, 10, -4 }, { -36833, 10, -4 }, { -31351, 10, -4 }, { 30851, 10, -4 }, { 20169, 10, -4 }, { 12165, 10, -4 }, { 28716, 10, -4 }, { -3914, 10, -4 }, { -16633, 10, -4 }, { -3781, 10, -4 }, { 32497, 10, -4 }, { 32519, 10, -4 }, { 19664, 10, -4 } }, z { { 16366, 10, -4 }, { 17527, 10, -4 }, { -4885, 10, -4 }, { -3226, 10, -4 }, { -2484, 10, -4 }, { -4165, 10, -4 }, { 7153, 10, -4 }, { -4322, 10, -4 }, { 6012, 10, -4 }, { 6781, 10, -4 }, { -15573, 10, -4 }, { 663, 10, -3 }, { -15722, 10, -4 }, { -16224, 10, -4 }, { -462, 10, -3 }, { -763, 10, -4 }, { 8987, 10, -4 }, { -9317, 10, -4 }, { 2861, 10, -3 }, { -16765, 10, -4 }, { -13505, 10, -4 }, { 6558, 10, -4 }, { 17057, 10, -4 }, { -69, 10, -4 }, { 15242, 10, -4 }, { -243, 10, -2 }, { -24794, 10, -4 }, { -15381, 10, -4 }, { -23618, 10, -4 }, { -20022, 10, -4 }, { 12059, 10, -4 }, { -19591, 10, -4 }, { -9435, 10, -4 }, { -5756, 10, -4 }, { 36371, 10, -4 }, { 26011, 10, -4 }, { 3291, 10, -3 }, { -15231, 10, -4 }, { -18512, 10, -4 }, { -2542, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03BE2CE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564598, 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 { 35526, 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 { "10165383 225 17483722027123966515", "10498660 4 18341904003993707773", "11640471 11 18115310101989580256", "12633257 1 17532081718241448553", "12788726 201 17975970183076411467", "12892183 10 16877950446919186953", "13134695 92 17615982010578725639", "13294875 104 17845376540064518662", "13583140 156 17313394447777760401", "13681431 1 17409952240099944759", "13965767 371 18041290859065069861", "14250199 8 17981334387418393237", "14251764 38 17751912520139707677", "14739800 52 18052241080493043576", "14957384 54 18334576879875348756", "15276787 5 15936693658027204857", "15527383 91 16877936101775793816", "15852999 172 18338796715529934139", "16752209 62 18270391840489583575", "18981168 100 18049758194068299755", "192875 21 18340193099465855577", "20510252 161 18126301949966059035", "20715895 44 17681819723584746029", "21427221 339 18114175333180935016", "21713013 43 14189574105445157797", "21756936 100 16954533772836110812", "22149856 69 18272097042619256721", "23419403 2 17333347027372572030", "23557571 272 17058361733155366507", "23559900 14 18270400469068117263", "23598288 3 18191020307930771011", "23598291 2 18042394889225027866", "238 59 14764058025787831192", "474 4 18337956667255697089", "576247 118 12251901469026756595", "7364860 26 17771062688116051431", "81228 2 17412747580889001047", "9981440 41 18413392029454074883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 712, 10, -2 }, { 327, 10, -2 }, { 208, 10, -2 }, { 424, 10, -2 }, { 255, 10, -2 }, { 97, 10, -2 }, { -698, 10, -2 }, { -15, 10, -2 }, { -4, 10, -1 }, { -189, 10, -2 }, { -187, 10, -2 }, { -4, 10, -2 }, { -103, 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 { 807192, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2316, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 56, 17, 33, 98, 84, 81, 23, 100, 30, 22, 62, 20, 48, 68, 18, 103, 54, 114, 99, 51, 87, 123, 118, 38, 116, 43, 86, 78, 120, 19, 117, 77, 34, 122, 49, 101, 10, 104, 7, 94, 119, 45, 93, 91, 82, 28, 96, 63, 46, 16, 35, 83, 107, 12, 3, 90, 126, 67, 40, 5, 89, 15, 115, 72, 31, 14, 124, 27, 21, 95, 106, 6, 11, 109, 66, 36, 102, 65, 53, 80, 121, 105, 2, 79, 127, 29, 55, 61, 44, 71, 26, 64, 47, 58, 59, 8, 9, 41, 39, 37, 110, 60, 25, 69, 57, 76, 112, 88, 73, 97, 4, 74, 92, 52, 13, 113, 75, 50, 108, 32, 42, 111, 85, 24, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.27", "15 0.08", "16 0.05", "17 -0.11", "18 0.18", "19 0.28", "2 -0.36", "20 0.28", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "31 0.15", "4 -0.9", "5 -0.57", "6 0.41", "7 0.18", "8 -0.14", "9 0.2" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 9 16 17 rings", "6 8 10 11 12 13 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }