PC-Compounds ::= { { id { id cid 70676310 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, n, n, n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 30, 30, 30 }, aid2 { 13, 14, 11, 15, 12, 15, 28, 59, 14, 21, 22, 16, 19, 20, 22, 23, 21, 29, 27, 29, 27, 30, 58, 12, 13, 31, 14, 32, 16, 33, 34, 17, 18, 35, 36, 37, 38, 39, 40, 41, 42, 25, 26, 43, 24, 44, 45, 23, 46, 27, 28, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 12, below 34, parity clockwise, type tetrahedral } }, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 931, 10, -4 }, { 23529, 10, -4 }, { 10819, 10, -4 }, { 15055, 10, -4 }, { -20126, 10, -4 }, { 2926, 10, -3 }, { -42118, 10, -4 }, { -17526, 10, -4 }, { -38925, 10, -4 }, { -59408, 10, -4 }, { 11567, 10, -4 }, { 2117, 10, -4 }, { 13454, 10, -4 }, { -5855, 10, -4 }, { 22721, 10, -4 }, { 16975, 10, -4 }, { 22179, 10, -4 }, { 34838, 10, -4 }, { 40961, 10, -4 }, { 30145, 10, -4 }, { -24685, 10, -4 }, { -30962, 10, -4 }, { -3834, 10, -3 }, { 21894, 10, -4 }, { 52772, 10, -4 }, { 44268, 10, -4 }, { -45513, 10, -4 }, { 22797, 10, -4 }, { -25538, 10, -4 }, { -67283, 10, -4 }, { 7409, 10, -4 }, { -3974, 10, -4 }, { 20876, 10, -4 }, { -6533, 10, -4 }, { 17292, 10, -4 }, { 8515, 10, -4 }, { 1357, 10, -3 }, { 21149, 10, -4 }, { 31132, 10, -4 }, { 35151, 10, -4 }, { 44174, 10, -4 }, { 34496, 10, -4 }, { 39252, 10, -4 }, { 26819, 10, -4 }, { 40375, 10, -4 }, { -30112, 10, -4 }, { 25349, 10, -4 }, { 11323, 10, -4 }, { 61316, 10, -4 }, { 50267, 10, -4 }, { 56178, 10, -4 }, { 51931, 10, -4 }, { 35766, 10, -4 }, { 48562, 10, -4 }, { 33148, 10, -4 }, { 18876, 10, -4 }, { -20584, 10, -4 }, { -63957, 10, -4 }, { 15806, 10, -4 }, { -64011, 10, -4 }, { -66692, 10, -4 }, { -77786, 10, -4 } }, y { { 9892, 10, -4 }, { 14763, 10, -4 }, { 33063, 10, -4 }, { -49059, 10, -4 }, { 1566, 10, -3 }, { -11405, 10, -4 }, { 17332, 10, -4 }, { -845, 10, -3 }, { -19449, 10, -4 }, { -7278, 10, -4 }, { 10066, 10, -4 }, { 21738, 10, -4 }, { 682, 10, -3 }, { 19934, 10, -4 }, { 29089, 10, -4 }, { -7735, 10, -4 }, { 34277, 10, -4 }, { 34682, 10, -4 }, { -6389, 10, -4 }, { -25934, 10, -4 }, { 2892, 10, -4 }, { 23972, 10, -4 }, { 4145, 10, -4 }, { -30445, 10, -4 }, { -5275, 10, -4 }, { -15581, 10, -4 }, { -7612, 10, -4 }, { -45505, 10, -4 }, { -19138, 10, -4 }, { -19067, 10, -4 }, { 1627, 10, -4 }, { 22832, 10, -4 }, { 13421, 10, -4 }, { 29104, 10, -4 }, { -9674, 10, -4 }, { -13765, 10, -4 }, { 30095, 10, -4 }, { 45176, 10, -4 }, { 31377, 10, -4 }, { 31019, 10, -4 }, { 31571, 10, -4 }, { 45616, 10, -4 }, { 3702, 10, -4 }, { -31325, 10, -4 }, { -29223, 10, -4 }, { 34714, 10, -4 }, { -25367, 10, -4 }, { -27737, 10, -4 }, { -656, 10, -4 }, { 1085, 10, -4 }, { -14934, 10, -4 }, { -10752, 10, -4 }, { -17404, 10, -4 }, { -25216, 10, -4 }, { -4861, 10, -3 }, { -50876, 10, -4 }, { -28788, 10, -4 }, { 1781, 10, -4 }, { -58696, 10, -4 }, { -24467, 10, -4 }, { -25777, 10, -4 }, { -16326, 10, -4 } }, z { { -15674, 10, -4 }, { 11406, 10, -4 }, { 4094, 10, -4 }, { 2209, 10, -3 }, { -5334, 10, -4 }, { -4959, 10, -4 }, { -2091, 10, -4 }, { -3942, 10, -4 }, { 15, 10, -3 }, { 2373, 10, -4 }, { 5352, 10, -4 }, { 5018, 10, -4 }, { -9385, 10, -4 }, { -7835, 10, -4 }, { 11051, 10, -4 }, { -1187, 10, -3 }, { 25399, 10, -4 }, { 3725, 10, -4 }, { -12199, 10, -4 }, { -3351, 10, -4 }, { -3688, 10, -4 }, { -429, 10, -3 }, { -1691, 10, -4 }, { 8658, 10, -4 }, { -2609, 10, -4 }, { -23924, 10, -4 }, { 279, 10, -4 }, { 10718, 10, -4 }, { -1922, 10, -4 }, { 4452, 10, -4 }, { 10961, 10, -4 }, { 1405, 10, -3 }, { -13984, 10, -4 }, { -13799, 10, -4 }, { -22662, 10, -4 }, { -8388, 10, -4 }, { 30736, 10, -4 }, { 25638, 10, -4 }, { 30999, 10, -4 }, { -6593, 10, -4 }, { 8527, 10, -4 }, { 324, 10, -3 }, { -16088, 10, -4 }, { -12324, 10, -4 }, { -12, 10, -2 }, { -5203, 10, -4 }, { 17762, 10, -4 }, { 7622, 10, -4 }, { -769, 10, -3 }, { 5958, 10, -4 }, { 1241, 10, -4 }, { -30125, 10, -4 }, { -30565, 10, -4 }, { -20983, 10, -4 }, { 12462, 10, -4 }, { 2022, 10, -4 }, { -1958, 10, -4 }, { 2394, 10, -4 }, { 23153, 10, -4 }, { 13395, 10, -4 }, { -4178, 10, -4 }, { 585, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04366F5600000002" }, { 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 { 731059, 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 { 87422, 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 { "114674 6 18337670935433782803", "11578080 2 17896301542128729332", "12553582 1 18056478340106540620", "12788726 201 17695069899070175300", "13533116 47 18130792321542401433", "13583140 156 18341037550123236541", "13631057 29 18264779774733936582", "14787075 74 18412269462995494948", "14790565 3 17404301188462557493", "14863182 85 18117558641965337989", "14932702 115 17758999126077876236", "14955137 171 17632304475646926244", "15927050 60 17697875118896008028", "17980427 23 10447348862132115146", "1813 80 17531241820629223173", "19319366 153 18260834804159935438", "20642791 105 16823042721639828292", "21033648 29 16127236772352428035", "21421861 104 18338508737877486555", "21703447 108 18270387387141013689", "22182313 1 18261938731361699301", "23559900 14 18410571807941357157", "25222932 49 18341608196431653646", "3421961 26 18343023323846810877", "350125 39 18412834577465077837", "463206 1 18191026707469049834", "5104073 3 18129679607554332259", "5265222 85 17693660725129348276", "6823239 73 18413102862037930096", "86090 222 18261679289034493363", "9709674 26 18268427005068887933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56402, 10, -2 }, { 1097, 10, -2 }, { 544, 10, -2 }, { 161, 10, -2 }, { 144, 10, -1 }, { 249, 10, -2 }, { 34, 10, -2 }, { 549, 10, -2 }, { -106, 10, -2 }, { -512, 10, -2 }, { 387, 10, -2 }, { -212, 10, -2 }, { 3, 10, -1 }, { 151, 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 { 1192172, 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 { 3168, 10, -1 } } } } }, 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 { 2, 11, 10, 98, 112, 78, 93, 51, 27, 99, 55, 67, 38, 91, 16, 114, 73, 106, 29, 90, 30, 35, 53, 62, 40, 105, 101, 5, 97, 57, 108, 3, 58, 41, 17, 96, 83, 94, 86, 52, 4, 39, 117, 7, 14, 46, 71, 75, 81, 33, 65, 56, 19, 111, 116, 115, 23, 12, 110, 109, 48, 100, 60, 64, 72, 59, 26, 13, 20, 9, 80, 79, 66, 43, 1, 85, 63, 28, 84, 89, 34, 70, 76, 15, 118, 47, 77, 95, 102, 49, 21, 104, 32, 42, 88, 24, 87, 69, 36, 45, 107, 18, 25, 68, 22, 113, 6, 103, 92, 8, 61, 74, 44, 82, 54, 31, 50, 37 } } } } }, 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 { "29", "1 -0.56", "10 -0.87", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.56", "16 0.27", "19 0.27", "2 -0.56", "20 0.27", "21 0.11", "22 0.04", "23 0.23", "27 0.41", "28 0.28", "29 0.47", "3 -0.56", "30 0.37", "4 -0.68", "46 0.15", "5 0.05", "57 0.15", "58 0.4", "59 0.4", "6 -0.81", "7 -0.57", "8 -0.57", "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 { 92, 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "3 15 17 18 hydrophobe", "3 19 25 26 hydrophobe", "3 5 7 22 cation", "3 5 8 21 cation", "3 8 9 29 cation", "5 1 11 12 13 14 rings", "5 2 3 11 12 15 rings", "5 5 7 21 22 23 rings", "6 8 9 21 23 27 29 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }