PC-Compounds ::= { { id { id cid 71378736 }, 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 }, element { cl, f, f, f, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 13, 13, 13, 12, 18, 14, 15, 9, 10, 14, 15, 11, 20, 21, 12, 22, 23, 13, 24, 25, 16, 17, 26, 19, 27, 19, 28 }, order { single, single, single, single, double, single, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -5141, 10, -3 }, { 34456, 10, -4 }, { 42649, 10, -4 }, { 22248, 10, -4 }, { -18449, 10, -4 }, { 2182, 10, -4 }, { 24056, 10, -4 }, { 7175, 10, -4 }, { 13325, 10, -4 }, { -5983, 10, -4 }, { 26291, 10, -4 }, { -17636, 10, -4 }, { 31454, 10, -4 }, { 4353, 10, -4 }, { 1667, 10, -3 }, { -26714, 10, -4 }, { -37307, 10, -4 }, { -28877, 10, -4 }, { -38481, 10, -4 }, { 15266, 10, -4 }, { 6025, 10, -4 }, { -3795, 10, -4 }, { -9396, 10, -4 }, { 3406, 10, -3 }, { 24581, 10, -4 }, { -25774, 10, -4 }, { -44576, 10, -4 }, { -29232, 10, -4 } }, y { { -20731, 10, -4 }, { -18854, 10, -4 }, { -19982, 10, -4 }, { -26744, 10, -4 }, { -5478, 10, -4 }, { 1706, 10, -3 }, { 32031, 10, -4 }, { 13543, 10, -4 }, { -558, 10, -4 }, { 15307, 10, -4 }, { -3413, 10, -4 }, { 6382, 10, -4 }, { -17393, 10, -4 }, { 15518, 10, -4 }, { 23916, 10, -4 }, { 10657, 10, -4 }, { 2218, 10, -4 }, { -13413, 10, -4 }, { -10066, 10, -4 }, { -1957, 10, -4 }, { -8233, 10, -4 }, { 13716, 10, -4 }, { 25753, 10, -4 }, { 3802, 10, -4 }, { -2418, 10, -4 }, { 2028, 10, -3 }, { 5339, 10, -4 }, { -22856, 10, -4 } }, z { { -395, 10, -3 }, { 11766, 10, -4 }, { -8409, 10, -4 }, { -4489, 10, -4 }, { 12412, 10, -4 }, { -24318, 10, -4 }, { 9998, 10, -4 }, { 1399, 10, -4 }, { 3716, 10, -4 }, { 9651, 10, -4 }, { -4062, 10, -4 }, { 5973, 10, -4 }, { -1329, 10, -4 }, { -1302, 10, -3 }, { 6213, 10, -4 }, { -3583, 10, -4 }, { -6732, 10, -4 }, { 9088, 10, -4 }, { -322, 10, -4 }, { 14438, 10, -4 }, { 841, 10, -4 }, { 20314, 10, -4 }, { 9035, 10, -4 }, { -1319, 10, -4 }, { -14833, 10, -4 }, { -8499, 10, -4 }, { -14184, 10, -4 }, { 14436, 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 "0441273000000001" }, { 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 { 352541, 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 { 25373, 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 { "11578080 2 18260825956458740564", "12363563 72 18341620256789185634", "12553582 1 18268724813421129610", "12617007 42 17458064876255884293", "12969540 37 18410851083889231918", "13533116 47 18201157780228502163", "14178342 30 17201944547603629451", "14863182 85 18047475805054375069", "15422964 175 17984977103595387614", "15852999 172 17973159818443988745", "18186145 218 17822001039370276371", "20645477 70 18338791333925206643", "20671657 53 18412831265401603897", "21069387 34 18060408098123274253", "21452121 71 18340499876026016644", "23419403 2 18191280763680186084", "23557571 272 17895740920374382533", "23559900 14 18341321232402114992", "25222932 49 17268909483155391287", "27216 239 9510871774972171239", "33824 294 18197214969283721617", "633830 44 8934184506736946651", "7364860 26 18341332300690858416", "81228 2 17553215302596004200", "9709674 26 18262797496949976147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35612, 10, -2 }, { 797, 10, -2 }, { 311, 10, -2 }, { 135, 10, -2 }, { 571, 10, -2 }, { 32, 10, -2 }, { -52, 10, -2 }, { 63, 10, -1 }, { -47, 10, -2 }, { -334, 10, -2 }, { 8, 10, -2 }, { -23, 10, -2 }, { -54, 10, -2 }, { 59, 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 { 727409, 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 { 2073, 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 { 1, 3, 71, 74, 24, 36, 51, 78, 13, 81, 27, 25, 16, 50, 75, 28, 41, 72, 31, 20, 90, 33, 61, 85, 84, 23, 18, 14, 91, 6, 65, 63, 40, 76, 19, 52, 8, 56, 79, 26, 43, 42, 54, 80, 88, 29, 53, 73, 55, 59, 30, 46, 21, 86, 39, 69, 77, 22, 35, 47, 34, 92, 68, 66, 4, 12, 87, 44, 57, 82, 11, 15, 48, 89, 5, 67, 17, 10, 38, 70, 83, 32, 60, 58, 2, 45, 37, 9, 7, 64, 49, 62 } } } } }, 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 { "20", "1 -0.18", "10 0.14", "12 0.17", "13 1.02", "14 0.36", "15 0.36", "16 -0.15", "17 -0.15", "18 0.16", "19 0.18", "2 -0.34", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "4 -0.34", "5 -0.62", "6 -0.56", "7 -0.56", "8 0.4" } }, { 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 { 5, 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 { "5", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 11 hydrophobe", "6 5 12 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }