PC-Compounds ::= { { id { id cid 58898012 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12 }, aid2 { 6, 8, 13, 26, 13, 6, 12, 6, 9, 10, 14, 8, 11, 15, 16, 12, 17, 18, 19, 20, 21, 22, 13, 23, 24, 25 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -7808, 10, -4 }, { 471, 10, -2 }, { 44424, 10, -4 }, { -1932, 10, -3 }, { -34638, 10, -4 }, { -21456, 10, -4 }, { 16682, 10, -4 }, { 1899, 10, -4 }, { -45063, 10, -4 }, { -4041, 10, -3 }, { 24869, 10, -4 }, { -5924, 10, -4 }, { 39644, 10, -4 }, { -33612, 10, -4 }, { 18351, 10, -4 }, { 20201, 10, -4 }, { -47122, 10, -4 }, { -41419, 10, -4 }, { -54493, 10, -4 }, { -4225, 10, -3 }, { -49863, 10, -4 }, { -33418, 10, -4 }, { 23326, 10, -4 }, { 21793, 10, -4 }, { -2345, 10, -4 }, { 56656, 10, -4 } }, y { { 3771, 10, -4 }, { 1331, 10, -3 }, { -7514, 10, -4 }, { -7834, 10, -4 }, { 5648, 10, -4 }, { 14, 10, -4 }, { -7395, 10, -4 }, { -5837, 10, -4 }, { -5212, 10, -4 }, { 14968, 10, -4 }, { 4652, 10, -4 }, { -11181, 10, -4 }, { 2611, 10, -4 }, { 1184, 10, -3 }, { -9253, 10, -4 }, { -1641, 10, -3 }, { -11632, 10, -4 }, { -11598, 10, -4 }, { -669, 10, -4 }, { 9497, 10, -4 }, { 19412, 10, -4 }, { 23103, 10, -4 }, { 6397, 10, -4 }, { 13631, 10, -4 }, { -17635, 10, -4 }, { 11882, 10, -4 } }, z { { -10387, 10, -4 }, { 3352, 10, -4 }, { -5326, 10, -4 }, { 964, 10, -3 }, { -4331, 10, -4 }, { -687, 10, -4 }, { -2596, 10, -4 }, { -15, 10, -4 }, { -7819, 10, -4 }, { 656, 10, -3 }, { 1969, 10, -4 }, { 10006, 10, -4 }, { -366, 10, -4 }, { -13353, 10, -4 }, { -13288, 10, -4 }, { 2595, 10, -4 }, { 817, 10, -4 }, { -1594, 10, -3 }, { -11035, 10, -4 }, { 15873, 10, -4 }, { 3274, 10, -4 }, { 8786, 10, -4 }, { 12679, 10, -4 }, { -3507, 10, -4 }, { 17917, 10, -4 }, { 1656, 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 "0382B65C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 9663, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30505, 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 { "10014705 185 17676765461218702181", "10465860 250 14129059210028596509", "11132069 177 17603866714846981646", "11401426 45 17385998477798821207", "114248 4 17632855351750672861", "11543360 7 17703502272438827063", "12119455 92 18411976949256864862", "12251169 10 16877946048413376108", "12346645 44 18261672567531480585", "13675066 3 15213018245497310730", "13760787 19 17418089880750255871", "14993402 34 15985385594560739728", "17834072 33 18131910476884601358", "17846911 113 17821725035401257092", "18186145 218 18335700498900953327", "19026448 5 18130219359666876135", "200 152 17561362868203625102", "20279233 1 18408608076179400662", "20300324 65 18202561783193378209", "20528008 55 18040713679736686334", "20645476 183 16845282848129196077", "20645477 56 17676485068858632108", "20645477 70 18131073697777368070", "20828058 44 11530482224777428521", "20871999 31 17203315716271456917", "21119208 17 16559029385188918620", "23402539 116 18411694396760041831", "23402655 69 17846780693759263340", "23500284 214 18259992556582166633", "23559900 14 17967823726091818942", "265663 24 18273492364400452351", "366044 4 17967530181681863779", "42 15 12251900382452381806", "69090 78 18334852831307871311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25466, 10, -2 }, { 961, 10, -2 }, { 121, 10, -2 }, { 97, 10, -2 }, { 508, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 271, 10, -2 }, { -51, 10, -2 }, { -18, 10, -2 }, { 24, 10, -2 }, { -51, 10, -2 }, { -5, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 495712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1557, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 28, 5, 26, 36, 21, 34, 9, 22, 33, 32, 16, 37, 30, 7, 23, 40, 15, 20, 27, 13, 3, 24, 39, 17, 19, 14, 10, 42, 43, 8, 29, 41, 38, 35, 25, 12, 6, 11, 2, 31, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 -0.08", "11 0.06", "12 0.08", "13 0.66", "2 -0.65", "25 0.15", "26 0.5", "3 -0.57", "4 -0.57", "5 0.18", "6 0.2", "7 0.18", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 13 anion", "3 5 9 10 hydrophobe", "5 1 4 6 8 12 rings" } } }, count { heavy-atom 13, 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 2 } } }