PC-Compounds ::= { { id { id cid 2237135 }, 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, 52, 53, 54, 55 }, element { f, f, f, o, o, o, n, 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, c, c, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 20, 20, 19, 25, 33, 26, 34, 9, 11, 12, 17, 19, 24, 13, 11, 14, 15, 16, 20, 15, 19, 16, 18, 35, 36, 21, 37, 38, 22, 23, 28, 29, 25, 39, 27, 40, 41, 42, 43, 26, 27, 44, 30, 45, 31, 46, 32, 47, 32, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 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, 52, 53, 54, 55 }, conformers { { x { { -11218, 10, -4 }, { 4609, 10, -4 }, { -12579, 10, -4 }, { -35784, 10, -4 }, { 65126, 10, -4 }, { 78471, 10, -4 }, { -4323, 10, -4 }, { -43295, 10, -4 }, { -17856, 10, -4 }, { 15419, 10, -4 }, { 1896, 10, -4 }, { 3166, 10, -4 }, { -19977, 10, -4 }, { 22348, 10, -4 }, { -8135, 10, -4 }, { 16548, 10, -4 }, { -57424, 10, -4 }, { 37159, 10, -4 }, { -33392, 10, -4 }, { -407, 10, -3 }, { -60395, 10, -4 }, { 44316, 10, -4 }, { 43818, 10, -4 }, { -40057, 10, -4 }, { 58208, 10, -4 }, { 64906, 10, -4 }, { 5771, 10, -3 }, { -59138, 10, -4 }, { -64397, 10, -4 }, { -61908, 10, -4 }, { -67165, 10, -4 }, { -65922, 10, -4 }, { 67316, 10, -4 }, { 86022, 10, -4 }, { -6888, 10, -4 }, { 22796, 10, -4 }, { -59595, 10, -4 }, { -6372, 10, -3 }, { 39417, 10, -4 }, { 38432, 10, -4 }, { -47426, 10, -4 }, { -4024, 10, -3 }, { -30222, 10, -4 }, { 62865, 10, -4 }, { -56011, 10, -4 }, { -65426, 10, -4 }, { -60937, 10, -4 }, { -70294, 10, -4 }, { -68079, 10, -4 }, { 57777, 10, -4 }, { 73097, 10, -4 }, { 73008, 10, -4 }, { 96641, 10, -4 }, { 84075, 10, -4 }, { 83636, 10, -4 } }, y { { 19401, 10, -4 }, { 31728, 10, -4 }, { 26096, 10, -4 }, { -30174, 10, -4 }, { 17617, 10, -4 }, { -6417, 10, -4 }, { -2023, 10, -4 }, { -15957, 10, -4 }, { -3516, 10, -4 }, { -14776, 10, -4 }, { -13838, 10, -4 }, { 9409, 10, -4 }, { -16117, 10, -4 }, { -4101, 10, -4 }, { -23003, 10, -4 }, { 8937, 10, -4 }, { -15492, 10, -4 }, { -4675, 10, -4 }, { -21164, 10, -4 }, { 21761, 10, -4 }, { -2491, 10, -4 }, { 6844, 10, -4 }, { -16735, 10, -4 }, { -1072, 10, -3 }, { 6302, 10, -4 }, { -5759, 10, -4 }, { -17278, 10, -4 }, { -1502, 10, -4 }, { 8507, 10, -4 }, { 106, 10, -2 }, { 20611, 10, -4 }, { 21657, 10, -4 }, { 20275, 10, -4 }, { -4006, 10, -4 }, { -33243, 10, -4 }, { 17345, 10, -4 }, { -23803, 10, -4 }, { -16981, 10, -4 }, { 1632, 10, -3 }, { -25818, 10, -4 }, { -14294, 10, -4 }, { 208, 10, -4 }, { -14137, 10, -4 }, { -26704, 10, -4 }, { -10037, 10, -4 }, { 7813, 10, -4 }, { 11417, 10, -4 }, { 2922, 10, -3 }, { 31081, 10, -4 }, { 21523, 10, -4 }, { 12202, 10, -4 }, { 29572, 10, -4 }, { -481, 10, -3 }, { 606, 10, -3 }, { -11466, 10, -4 } }, z { { -22094, 10, -4 }, { -13563, 10, -4 }, { -1393, 10, -4 }, { 898, 10, -3 }, { 7702, 10, -4 }, { 3585, 10, -4 }, { -335, 10, -3 }, { -7988, 10, -4 }, { -3752, 10, -4 }, { 1855, 10, -4 }, { 686, 10, -4 }, { -6458, 10, -4 }, { -5, 10, -4 }, { -903, 10, -4 }, { 2867, 10, -4 }, { -5439, 10, -4 }, { -4287, 10, -4 }, { 292, 10, -4 }, { 696, 10, -4 }, { -10909, 10, -4 }, { 2541, 10, -4 }, { 3471, 10, -4 }, { -1775, 10, -4 }, { -21184, 10, -4 }, { 459, 10, -3 }, { 2526, 10, -4 }, { -657, 10, -4 }, { 16364, 10, -4 }, { -4986, 10, -4 }, { 22722, 10, -4 }, { 1371, 10, -4 }, { 15225, 10, -4 }, { 21542, 10, -4 }, { -8272, 10, -4 }, { 6095, 10, -4 }, { -8105, 10, -4 }, { 253, 10, -3 }, { -13135, 10, -4 }, { 5505, 10, -4 }, { -4338, 10, -4 }, { -28442, 10, -4 }, { -20895, 10, -4 }, { -24519, 10, -4 }, { -2289, 10, -4 }, { 22317, 10, -4 }, { -15781, 10, -4 }, { 33508, 10, -4 }, { -4465, 10, -4 }, { 20174, 10, -4 }, { 26763, 10, -4 }, { 2615, 10, -3 }, { 22385, 10, -4 }, { -5794, 10, -4 }, { -12103, 10, -4 }, { -15919, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002222CF00000007" }, { 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 { 1133916, 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 { 45806, 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 { "10554248 39 15769506356719631324", "10838868 160 18057591265704036656", "10906281 52 18261969530065704958", "11135926 11 18114454591717812898", "12104220 1 18272652299242388745", "12422481 6 18335143085767369517", "13383665 225 18262539030677664180", "14294032 229 18042407937330775852", "14394314 77 18411141290877626369", "14856354 85 18041283248884135639", "15021287 119 17313108579265420181", "15131766 46 16484417763902035136", "15183329 4 18113329829866176702", "15276724 80 18337947887846639822", "15461852 350 17203602710402430007", "16087824 20 18189332382348364509", "17980427 23 18131357435964239205", "18336668 15 18333736819233467173", "21033648 29 18059280071764768714", "21130935 74 18412542132847202250", "21304253 13 18411419526910788884", "23845131 108 17543910100935369029", "24771293 8 18339073917251737212", "3004659 81 17530961441153743022", "335352 9 18333729135225608759", "4073 2 18334859476076297058", "4144715 1 18117004496552728410", "4149490 64 12613024008499701336", "4169191 19 18338230599832499460", "5028188 123 17988367070248746804", "552612 73 18201709665834830232", "6009941 240 17022626343397288545", "6086070 43 17131822184098378451", "6328613 192 18273495671899589537", "7226269 152 18202285775952603025", "9831232 110 17417824911602344702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64035, 10, -2 }, { 2302, 10, -2 }, { 293, 10, -2 }, { 151, 10, -2 }, { 1733, 10, -2 }, { 65, 10, -2 }, { 4, 10, -2 }, { 493, 10, -2 }, { 713, 10, -2 }, { -198, 10, -2 }, { 8, 10, -2 }, { -148, 10, -2 }, { 83, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 139999, 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 { 3505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 97, 77, 108, 11, 60, 49, 109, 113, 115, 99, 82, 17, 92, 130, 102, 127, 117, 54, 16, 88, 101, 146, 98, 142, 51, 125, 120, 85, 71, 136, 41, 78, 111, 100, 58, 38, 94, 40, 106, 43, 112, 64, 55, 143, 32, 50, 52, 141, 18, 84, 44, 89, 68, 36, 27, 126, 132, 86, 79, 33, 123, 139, 19, 114, 20, 23, 48, 75, 28, 134, 47, 65, 83, 30, 61, 144, 42, 145, 15, 81, 53, 122, 90, 91, 87, 103, 128, 131, 45, 4, 37, 110, 25, 135, 1, 107, 29, 66, 119, 34, 35, 121, 133, 21, 8, 39, 22, 57, 67, 31, 137, 6, 10, 93, 12, 116, 72, 14, 104, 140, 59, 3, 62, 80, 74, 76, 63, 138, 56, 118, 95, 96, 69, 24, 70, 26, 129, 46, 105, 73, 13, 124, 9, 5, 2 } } } } }, 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 { "44", "1 -0.34", "10 -0.58", "11 -0.03", "12 -0.17", "13 0.2", "14 0.35", "15 -0.15", "16 -0.14", "17 0.44", "18 0.09", "19 0.72", "2 -0.34", "20 1.16", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.3", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.36", "7 0.6", "8 -0.66", "9 -0.71" } }, { 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 { 8, 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 { "9", "1 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "5 7 9 11 13 15 rings", "6 18 22 23 25 26 27 rings", "6 21 28 29 30 31 32 rings", "6 7 10 11 12 14 16 rings" } } }, count { heavy-atom 34, 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 1 } } }