PC-Compounds ::= { { id { id cid 57590149 }, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 5, 6, 9, 7, 8, 10, 13, 16, 39, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 14, 37, 38, 12, 13, 15, 17, 18, 19, 20, 16, 21, 22, 40, 41, 42, 43, 24, 44, 25, 45, 23, 46, 23, 47, 48, 26, 49, 26, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -62001, 10, -4 }, { -1101, 10, -4 }, { 25973, 10, -4 }, { -43547, 10, -4 }, { 3445, 10, -4 }, { 10123, 10, -4 }, { 14752, 10, -4 }, { 21422, 10, -4 }, { -1187, 10, -3 }, { 36729, 10, -4 }, { -25123, 10, -4 }, { -32061, 10, -4 }, { -31149, 10, -4 }, { 49885, 10, -4 }, { -44698, 10, -4 }, { -50946, 10, -4 }, { -2646, 10, -3 }, { -2538, 10, -3 }, { 58423, 10, -4 }, { 53534, 10, -4 }, { -51526, 10, -4 }, { -3325, 10, -3 }, { -45768, 10, -4 }, { 70612, 10, -4 }, { 65721, 10, -4 }, { 74261, 10, -4 }, { 6907, 10, -4 }, { -4714, 10, -4 }, { 6798, 10, -4 }, { 13952, 10, -4 }, { 18107, 10, -4 }, { 10923, 10, -4 }, { 18004, 10, -4 }, { 29471, 10, -4 }, { -12863, 10, -4 }, { -9393, 10, -4 }, { 3811, 10, -3 }, { 34318, 10, -4 }, { -47553, 10, -4 }, { -16739, 10, -4 }, { -24957, 10, -4 }, { -15287, 10, -4 }, { -31756, 10, -4 }, { 55693, 10, -4 }, { 47073, 10, -4 }, { -61297, 10, -4 }, { -2872, 10, -3 }, { -51023, 10, -4 }, { 77259, 10, -4 }, { 6858, 10, -3 }, { 83753, 10, -4 } }, y { { 8734, 10, -4 }, { 234, 10, -3 }, { 4508, 10, -4 }, { 18975, 10, -4 }, { 14301, 10, -4 }, { -3969, 10, -4 }, { 10835, 10, -4 }, { -7447, 10, -4 }, { 5662, 10, -4 }, { 1173, 10, -4 }, { 6831, 10, -4 }, { -5771, 10, -4 }, { 18592, 10, -4 }, { -727, 10, -4 }, { -5201, 10, -4 }, { 7948, 10, -4 }, { -18473, 10, -4 }, { 32202, 10, -4 }, { 10139, 10, -4 }, { -13357, 10, -4 }, { -16861, 10, -4 }, { -30119, 10, -4 }, { -29314, 10, -4 }, { 8376, 10, -4 }, { -15121, 10, -4 }, { -4255, 10, -4 }, { 22044, 10, -4 }, { 1858, 10, -3 }, { -13251, 10, -4 }, { 2616, 10, -4 }, { 20126, 10, -4 }, { 4274, 10, -4 }, { -15216, 10, -4 }, { -11726, 10, -4 }, { -2031, 10, -4 }, { 14597, 10, -4 }, { 9314, 10, -4 }, { -7659, 10, -4 }, { 28141, 10, -4 }, { -19814, 10, -4 }, { 3807, 10, -3 }, { 32122, 10, -4 }, { 37556, 10, -4 }, { 20038, 10, -4 }, { -2196, 10, -3 }, { -16423, 10, -4 }, { -39826, 10, -4 }, { -3837, 10, -3 }, { 16837, 10, -4 }, { -24962, 10, -4 }, { -563, 10, -3 } }, z { { -10497, 10, -4 }, { 5179, 10, -4 }, { -4726, 10, -4 }, { -1469, 10, -4 }, { -2017, 10, -4 }, { 1223, 10, -3 }, { -11766, 10, -4 }, { 2478, 10, -4 }, { 14486, 10, -4 }, { -14044, 10, -4 }, { 7421, 10, -4 }, { 3565, 10, -4 }, { 4579, 10, -4 }, { -6973, 10, -4 }, { -2566, 10, -4 }, { -5229, 10, -4 }, { 5749, 10, -4 }, { 739, 10, -3 }, { -5082, 10, -4 }, { -2313, 10, -4 }, { -6295, 10, -4 }, { 2033, 10, -4 }, { -3965, 10, -4 }, { 1468, 10, -4 }, { 4238, 10, -4 }, { 6128, 10, -4 }, { 4963, 10, -4 }, { -794, 10, -3 }, { 17033, 10, -4 }, { 20147, 10, -4 }, { -16535, 10, -4 }, { -19701, 10, -4 }, { -4495, 10, -4 }, { 8522, 10, -4 }, { 22274, 10, -4 }, { 20332, 10, -4 }, { -21298, 10, -4 }, { -20121, 10, -4 }, { -3278, 10, -4 }, { 10379, 10, -4 }, { -1858, 10, -4 }, { 1151, 10, -3 }, { 14514, 10, -4 }, { -8643, 10, -4 }, { -3841, 10, -4 }, { -11028, 10, -4 }, { 3843, 10, -4 }, { -6843, 10, -4 }, { 2944, 10, -4 }, { 7836, 10, -4 }, { 11222, 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 "036EC18500000001" }, { 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 { 722498, 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 { 40623, 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 12685091459086542885", "10554248 39 16660652856305693526", "10595046 47 18409732872416538480", "11315181 36 18272936032991634201", "12236239 1 18260547831661209654", "12596602 18 18343582937322644058", "12616971 3 17968112918523243996", "12788726 201 18269834234176897545", "13631057 29 18272368706709352155", "13782708 43 17704070724593838798", "13914758 101 17603579699731918948", "13947920 75 18334853900891625049", "14211702 104 18343029874131367230", "14251751 18 18343304803276666458", "14461889 52 18202557398548812010", "15183329 4 15068334623406778254", "15461852 350 18411425029691751422", "16114785 44 16915404121203501777", "17857418 61 18334576845895125990", "19377110 9 12679181553763740406", "19489759 90 18412265017055815048", "19958102 18 18336265622308735223", "20028762 73 18409729548392413606", "20281389 69 11169913896629714022", "20511986 3 18260537923145362082", "21223535 225 16153974773489238303", "21236236 1 18410294713567024298", "22393880 68 18334570278515519187", "23081809 10 17967542272605366380", "23198884 109 17821727252063512527", "23402539 116 18186241736333761500", "23559900 14 18342167916864911337", "23572383 38 18201729422626343558", "24771293 8 18114465656619022396", "249057 3 18334294267196502581", "255183 313 18055377768187047169", "2838139 119 16008743628123558567", "329604 57 18202006564154729128", "335352 9 18412819193440551005", "34797466 226 17704080599077028308", "397830 11 17774711082972527994", "4015057 19 17677342743705505860", "4073 2 18113906000583347938", "4169191 19 16589168193814821924", "4280585 95 18410852183284996897", "5085150 59 18343013385272038638", "531348 171 17895750690875821935", "5326457 24 18336827494452321930", "559249 180 18334294266879978079", "67856867 119 18336833108043253676", "7495541 125 17704072932491593168", "77296 10 18411703180010405274", "9862886 166 18272933834010400999", "99344 41 18337386042650041962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51426, 10, -2 }, { 186, 10, -1 }, { 273, 10, -2 }, { 11, 10, -1 }, { 2563, 10, -2 }, { 41, 10, -2 }, { 0, 10, 0 }, { 383, 10, -2 }, { 219, 10, -2 }, { -457, 10, -2 }, { -22, 10, -2 }, { 1, 10, -1 }, { -14, 10, -2 }, { -76, 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 { 111101, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 28, 29, 19, 33, 21, 27, 35, 49, 32, 7, 42, 20, 13, 26, 30, 8, 40, 50, 5, 22, 17, 9, 44, 46, 15, 41, 38, 24, 48, 37, 39, 14, 47, 23, 43, 45, 4, 31, 3, 36, 12, 16, 34, 2, 18, 10, 11, 6 } } } } }, 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 { "36", "1 -0.57", "10 0.41", "11 -0.17", "12 0.03", "13 -0.03", "14 -0.14", "15 0.09", "16 0.54", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "39 0.37", "4 -0.54", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.41" } }, { 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 { 52, 10, -1 } }, { 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 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "6 12 15 17 21 22 23 rings", "6 14 19 20 24 25 26 rings", "6 2 3 5 6 7 8 rings", "6 4 11 12 13 15 16 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 7 } } }