PC-Compounds ::= { { id { id cid 70635291 }, 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 }, element { s, f, f, f, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 9, 12, 12, 12, 15, 25, 15, 8, 11, 13, 12, 16, 10, 11, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 15, below 17, 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 }, conformers { { x { { 1318, 10, -4 }, { 37639, 10, -4 }, { 2424, 10, -3 }, { 31307, 10, -4 }, { -43054, 10, -4 }, { -30659, 10, -4 }, { 10158, 10, -4 }, { 15379, 10, -4 }, { -8725, 10, -4 }, { -2238, 10, -3 }, { -2567, 10, -4 }, { 27384, 10, -4 }, { 18274, 10, -4 }, { -26189, 10, -4 }, { -32122, 10, -4 }, { 1775, 10, -3 }, { -22766, 10, -4 }, { -6623, 10, -4 }, { 25332, 10, -4 }, { 23941, 10, -4 }, { 12057, 10, -4 }, { -27595, 10, -4 }, { -18707, 10, -4 }, { -35739, 10, -4 }, { -49372, 10, -4 } }, y { { -12957, 10, -4 }, { 2877, 10, -4 }, { -654, 10, -3 }, { -17816, 10, -4 }, { -99, 10, -2 }, { 629, 10, -3 }, { 11817, 10, -4 }, { -908, 10, -4 }, { -791, 10, -4 }, { -4012, 10, -4 }, { 1109, 10, -3 }, { -5693, 10, -4 }, { 23778, 10, -4 }, { 4648, 10, -4 }, { -1884, 10, -4 }, { -156, 10, -4 }, { -14551, 10, -4 }, { 20234, 10, -4 }, { 23454, 10, -4 }, { 24861, 10, -4 }, { 32703, 10, -4 }, { 15168, 10, -4 }, { 4045, 10, -4 }, { 1243, 10, -4 }, { -8352, 10, -4 } }, z { { -5478, 10, -4 }, { -98, 10, -3 }, { 13456, 10, -4 }, { -385, 10, -3 }, { -348, 10, -3 }, { -13438, 10, -4 }, { -2526, 10, -4 }, { -7602, 10, -4 }, { 2117, 10, -4 }, { 7026, 10, -4 }, { 2717, 10, -4 }, { 419, 10, -4 }, { -2959, 10, -4 }, { 19015, 10, -4 }, { -4437, 10, -4 }, { -18264, 10, -4 }, { 10059, 10, -4 }, { 6805, 10, -4 }, { -11324, 10, -4 }, { 6342, 10, -4 }, { -4256, 10, -4 }, { 16277, 10, -4 }, { 26995, 10, -4 }, { 23187, 10, -4 }, { -10823, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435CF1B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 247387, 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 { 30504, 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 { "10219947 1 18341615893207687134", "124424 183 17676483930249186835", "12932764 1 17894641382559590515", "13296908 3 18113905926903998898", "13296909 8 17060056987075613217", "13571099 22 18408882919151483022", "13581323 91 16415480449901544671", "14144814 61 18342181059095064890", "14251717 144 18411699910939042870", "14993402 34 18342179977106249822", "15219456 202 17968659435857950653", "15653759 3 17095532807165889225", "16945 1 18409741650744161482", "18186145 218 18411704291911082413", "200 152 18131347527690848159", "20201158 50 18260831488027684571", "20279233 1 17385725819793766306", "20645477 70 18335137635216383423", "20671657 53 18408887304445006548", "20715346 28 17531817977258575217", "21501925 9 18343863337771403987", "21639500 275 18269549597434376125", "23388829 49 18201723924719654664", "23402539 116 18272090431820575286", "23526113 38 17748824077358697858", "23557571 272 16517386606748370489", "23559900 14 16370725929263861784", "2748010 2 17978242869573688492", "3248919 1 17988655107191777391", "57812782 119 18114178657496106455", "6049 1 17168439254208574257", "7364860 26 18269555103856840488", "74978 22 18336834172909676195", "7615 1 17988374731800970153", "77492 1 17775575251318660393", "81228 2 17900260797695754448", "81539 233 17970912391324014708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 274, 10, 0 }, { 631, 10, -2 }, { 164, 10, -2 }, { 119, 10, -2 }, { 178, 10, -2 }, { 49, 10, -2 }, { -36, 10, -2 }, { -128, 10, -2 }, { 18, 10, -2 }, { -119, 10, -2 }, { 23, 10, -2 }, { 79, 10, -2 }, { 13, 10, -2 }, { -39, 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 { 5488, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 11, 4, 8, 15, 10, 1, 16, 3, 9, 14, 7, 13, 6, 5, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.33", "10 0.2", "11 -0.05", "12 1.02", "13 0.37", "15 0.66", "18 0.15", "2 -0.34", "25 0.5", "3 -0.34", "4 -0.34", "5 -0.65", "6 -0.57", "7 -0.84", "8 0.6", "9 -0.04" } }, { 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 { 36, 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 { "6", "1 14 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "3 5 6 15 anion", "5 1 7 8 9 11 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }