PC-Compounds ::= { { id { id cid 71562774 }, 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, 41, 42, 43 }, element { cl, s, o, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 16, 18, 19, 19, 19, 20, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 14, 18, 11, 24, 16, 40, 23, 25, 15, 23, 10, 15, 27, 18, 22, 11, 12, 13, 17, 28, 16, 29, 15, 30, 31, 17, 20, 21, 22, 23, 21, 32, 33, 34, 37, 38, 39, 26, 35, 36, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 40, 41, 42, 43 }, conformers { { x { { 50045, 10, -4 }, { 3134, 10, -4 }, { -801, 10, -4 }, { 30902, 10, -4 }, { -38604, 10, -4 }, { 32355, 10, -4 }, { -33517, 10, -4 }, { 14981, 10, -4 }, { -14502, 10, -4 }, { 18967, 10, -4 }, { 1101, 10, -3 }, { 31015, 10, -4 }, { 15104, 10, -4 }, { 14149, 10, -4 }, { 2167, 10, -3 }, { 27152, 10, -4 }, { 35108, 10, -4 }, { -7322, 10, -4 }, { -23419, 10, -4 }, { -765, 10, -3 }, { -15877, 10, -4 }, { -22385, 10, -4 }, { -32106, 10, -4 }, { -826, 10, -3 }, { -47492, 10, -4 }, { -53657, 10, -4 }, { 6173, 10, -4 }, { 37636, 10, -4 }, { 9337, 10, -4 }, { 21355, 10, -4 }, { 8478, 10, -4 }, { -1737, 10, -4 }, { -1627, 10, -3 }, { -27885, 10, -4 }, { -41882, 10, -4 }, { -55357, 10, -4 }, { -17324, 10, -4 }, { -2825, 10, -4 }, { -11545, 10, -4 }, { 24143, 10, -4 }, { -59131, 10, -4 }, { -45879, 10, -4 }, { -60522, 10, -4 } }, y { { 17562, 10, -4 }, { -42048, 10, -4 }, { 10925, 10, -4 }, { 39404, 10, -4 }, { 8623, 10, -4 }, { -2525, 10, -3 }, { 11118, 10, -4 }, { -11549, 10, -4 }, { -23133, 10, -4 }, { 1294, 10, -4 }, { 12364, 10, -4 }, { 2988, 10, -4 }, { 25126, 10, -4 }, { -35552, 10, -4 }, { -23669, 10, -4 }, { 26821, 10, -4 }, { 15751, 10, -4 }, { -27888, 10, -4 }, { -6314, 10, -4 }, { -22482, 10, -4 }, { -11491, 10, -4 }, { -12443, 10, -4 }, { 5156, 10, -4 }, { 22802, 10, -4 }, { 19826, 10, -4 }, { 2206, 10, -3 }, { -11962, 10, -4 }, { -515, 10, -3 }, { 34089, 10, -4 }, { -43267, 10, -4 }, { -32784, 10, -4 }, { -2654, 10, -3 }, { -7095, 10, -4 }, { -9062, 10, -4 }, { 28729, 10, -4 }, { 17787, 10, -4 }, { 19789, 10, -4 }, { 29652, 10, -4 }, { 27612, 10, -4 }, { 45766, 10, -4 }, { 13154, 10, -4 }, { 23923, 10, -4 }, { 30571, 10, -4 } }, z { { -13861, 10, -4 }, { -328, 10, -4 }, { 14871, 10, -4 }, { -6125, 10, -4 }, { 1463, 10, -4 }, { 1021, 10, -4 }, { -20849, 10, -4 }, { 9041, 10, -4 }, { 6807, 10, -4 }, { 5263, 10, -4 }, { 8219, 10, -4 }, { -156, 10, -3 }, { 4355, 10, -4 }, { 12471, 10, -4 }, { 6871, 10, -4 }, { -2465, 10, -4 }, { -5423, 10, -4 }, { -3614, 10, -4 }, { -8096, 10, -4 }, { -16367, 10, -4 }, { -18568, 10, -4 }, { 4288, 10, -4 }, { -10077, 10, -4 }, { 17452, 10, -4 }, { 784, 10, -4 }, { 14428, 10, -4 }, { 14119, 10, -4 }, { -4148, 10, -4 }, { 6371, 10, -4 }, { 15355, 10, -4 }, { 21412, 10, -4 }, { -24512, 10, -4 }, { -28497, 10, -4 }, { 13011, 10, -4 }, { -2261, 10, -4 }, { -6564, 10, -4 }, { 2281, 10, -3 }, { 24048, 10, -4 }, { 8175, 10, -4 }, { -3228, 10, -4 }, { 17688, 10, -4 }, { 21908, 10, -4 }, { 14273, 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 "0443F61600000001" }, { 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 { 768923, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40598, 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 18261679293170782359", "104564 63 17552623764965759514", "10498660 4 17324339183872866966", "107951 10 18339657740149748327", "1100329 8 18410570648389779914", "12035759 4 18341057328779767892", "12156800 1 16178555674293167339", "12173636 292 18120088652474925111", "12422481 6 16906923411634954307", "12553582 1 17977656520491213362", "12633257 1 18043240254821777787", "12788726 201 17631462171840321185", "128993 33 18192702569273733678", "14251751 93 18122624122273028212", "14713325 29 17824832384295221402", "151778 21 18335702719684200301", "18785283 64 18335988549994898595", "20465049 17 18341627991972265703", "20739085 24 17624418576215136019", "23559900 14 18127135397862089848", "238 59 18048843511662726719", "2637199 183 18341615931893995861", "338550 245 17697041340630893529", "445580 8 17630033855196566705", "474 4 18269267972682202343", "5283173 99 17978512267704477084", "53917941 68 18268154339128507064", "6287921 2 17682125717891030564", "7226269 152 18199460151481563072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50148, 10, -2 }, { 812, 10, -2 }, { 526, 10, -2 }, { 161, 10, -2 }, { 402, 10, -2 }, { 287, 10, -2 }, { -33, 10, -2 }, { -866, 10, -2 }, { -131, 10, -2 }, { -223, 10, -2 }, { 8, 10, -1 }, { 77, 10, -2 }, { -15, 10, -2 }, { -204, 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 { 1034641, 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 { 291, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 50, 69, 35, 6, 64, 74, 80, 77, 83, 70, 5, 85, 28, 36, 101, 110, 17, 94, 97, 4, 48, 78, 109, 102, 42, 26, 56, 46, 57, 13, 89, 45, 88, 34, 82, 43, 92, 58, 59, 9, 53, 47, 84, 86, 90, 23, 39, 72, 51, 68, 10, 14, 76, 95, 111, 107, 103, 60, 106, 8, 27, 7, 20, 81, 108, 30, 79, 25, 105, 40, 19, 29, 73, 55, 54, 98, 2, 38, 24, 65, 16, 52, 66, 32, 100, 33, 99, 93, 44, 37, 18, 3, 71, 41, 87, 61, 62, 63, 22, 11, 21, 12, 31, 96, 91, 15, 104, 49, 75, 67 } } } } }, 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 { "32", "1 -0.18", "10 0.12", "11 0.08", "12 -0.15", "13 -0.15", "14 0.29", "15 0.57", "16 0.08", "17 0.18", "18 0.41", "19 0.09", "2 -0.33", "20 -0.15", "21 -0.15", "22 0.16", "23 0.63", "24 0.28", "25 0.28", "27 0.37", "28 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "4 -0.53", "40 0.45", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.62" } }, { 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 { 9, 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 { "8", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 10 11 12 13 16 17 rings", "6 9 18 19 20 21 22 rings" } } }, count { heavy-atom 26, 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 8 } } }