PC-Compounds ::= { { id { id cid 1201205 }, 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 }, element { cl, cl, s, s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 14, 14, 15, 16, 18, 18, 19, 19, 20 }, aid2 { 15, 16, 9, 13, 13, 10, 17, 27, 17, 10, 11, 13, 10, 12, 17, 21, 22, 14, 23, 15, 16, 18, 19, 20, 24, 20, 25, 26 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 9, ltop 3, lbottom 10, right 12, rtop 14, rbottom 23, 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 }, conformers { { x { { -27052, 10, -4 }, { -19266, 10, -4 }, { 1487, 10, -4 }, { 27866, 10, -4 }, { 15659, 10, -4 }, { 37503, 10, -4 }, { 57075, 10, -4 }, { 23415, 10, -4 }, { 48, 10, -3 }, { 13836, 10, -4 }, { 37541, 10, -4 }, { -10716, 10, -4 }, { 18946, 10, -4 }, { -24263, 10, -4 }, { -32279, 10, -4 }, { -28844, 10, -4 }, { 45134, 10, -4 }, { -4509, 10, -3 }, { -41655, 10, -4 }, { -49778, 10, -4 }, { 38207, 10, -4 }, { 42396, 10, -4 }, { -10362, 10, -4 }, { -51555, 10, -4 }, { -4547, 10, -3 }, { -59753, 10, -4 }, { 42669, 10, -4 } }, y { { 25164, 10, -4 }, { -27871, 10, -4 }, { 5605, 10, -4 }, { 11783, 10, -4 }, { 695, 10, -4 }, { -1596, 10, -3 }, { -6684, 10, -4 }, { 6018, 10, -4 }, { 2195, 10, -4 }, { 2797, 10, -4 }, { 7331, 10, -4 }, { -668, 10, -4 }, { 7923, 10, -4 }, { -1417, 10, -4 }, { 9926, 10, -4 }, { -13454, 10, -4 }, { -562, 10, -3 }, { 922, 10, -3 }, { -14161, 10, -4 }, { -2824, 10, -4 }, { 10396, 10, -4 }, { 14916, 10, -4 }, { -2698, 10, -4 }, { 17956, 10, -4 }, { -23463, 10, -4 }, { -3374, 10, -4 }, { -24263, 10, -4 } }, z { { 1024, 10, -3 }, { -1139, 10, -4 }, { -13573, 10, -4 }, { -26648, 10, -4 }, { 21515, 10, -4 }, { -2115, 10, -4 }, { 4639, 10, -4 }, { -3, 10, -3 }, { 3206, 10, -4 }, { 9596, 10, -4 }, { 3435, 10, -4 }, { 9869, 10, -4 }, { -13053, 10, -4 }, { 4089, 10, -4 }, { 3909, 10, -4 }, { -1111, 10, -4 }, { 2123, 10, -4 }, { -1562, 10, -4 }, { -6582, 10, -4 }, { -6808, 10, -4 }, { 13933, 10, -4 }, { -2754, 10, -4 }, { 20553, 10, -4 }, { -1823, 10, -4 }, { -10717, 10, -4 }, { -1107, 10, -3 }, { -2893, 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 "0012543500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 426762, 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 { 35581, 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 17489873773185105929", "10369192 42 13915746386734973006", "11370993 70 18343301457149327710", "11578080 2 17753296998341492397", "11796584 16 18202001023156722630", "12107183 9 17693097362214293730", "12236239 1 18113336423247234657", "124424 183 17632293484129062306", "12596599 1 17604157007375999490", "12670546 56 18413384324256443224", "13224815 77 13542471933773397412", "13583140 156 17560790031435818706", "14115302 16 18408887364416247563", "14386348 63 16774085080826896493", "14787075 74 11455875984409131234", "15375358 24 16917072165382346279", "15788980 27 18409732867372536970", "15848702 151 18186802448424826118", "16752209 62 18410566297919594715", "17349148 13 18411417323739811095", "1813 80 17531249405562163926", "18186145 218 15864353596616690420", "19141452 34 18333729113534487342", "19433438 38 17131833144828556449", "19489759 90 18131631162265916921", "19862831 5 17894631478391321121", "200 152 18187361047565716581", "20279233 1 17203617003304504455", "20600515 1 18272941513576216697", "20612939 158 16950569912826038740", "20645476 183 17895185637032497699", "20645477 70 16805326625651181708", "22854114 59 13758077402452747866", "23402539 116 18272926116534652829", "23557571 272 17703515419323697001", "23559900 14 18201146754208618560", "23598291 2 17822293543311463071", "2838139 119 16950830429021864901", "3060560 45 17240475923313497122", "4214541 1 18342737394825425681", "465052 167 17060618915159094686", "474 4 16806171106242159708", "559249 180 18338510850606224723", "633830 44 16660646305651924062", "67856867 119 18265332983548802772", "6913067 236 16271917212394505069", "7495541 125 17489299832568844624", "77492 1 17968089854944204433", "9709674 26 18130795546324726463", "9971528 1 17894345601500718548", "9981440 41 17105667241926061140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40044, 10, -2 }, { 1028, 10, -2 }, { 201, 10, -2 }, { 165, 10, -2 }, { 375, 10, -2 }, { 53, 10, -2 }, { 58, 10, -2 }, { 147, 10, -2 }, { 71, 10, -2 }, { -152, 10, -2 }, { 6, 10, -2 }, { 128, 10, -2 }, { -7, 10, -1 }, { -152, 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 { 814966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, 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 -0.18", "10 0.62", "11 0.36", "12 -0.18", "13 0.58", "14 0.03", "15 0.18", "16 0.18", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.5", "3 -0.24", "4 -0.38", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.42", "9 0.12" } }, { 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 { 34, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 17 anion", "5 3 8 9 10 13 rings", "6 14 15 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }