PC-Compounds ::= { { id { id cid 60353743 }, 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, 63, 64 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 13, 19, 30, 31, 13, 14, 15, 11, 12, 19, 21, 25, 53, 21, 24, 9, 10, 13, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 16, 42, 43, 17, 44, 45, 18, 46, 47, 18, 48, 49, 50, 51, 20, 21, 22, 23, 52, 24, 54, 55, 26, 27, 28, 56, 29, 57, 30, 58, 30, 59, 32, 60, 61, 62, 63, 64 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -23343, 10, -4 }, { 8979, 10, -4 }, { 31943, 10, -4 }, { -44837, 10, -4 }, { -3671, 10, -4 }, { 2446, 10, -3 }, { 40259, 10, -4 }, { -25079, 10, -4 }, { -23596, 10, -4 }, { -11547, 10, -4 }, { -16431, 10, -4 }, { -4708, 10, -4 }, { -30926, 10, -4 }, { -51269, 10, -4 }, { -54095, 10, -4 }, { -61491, 10, -4 }, { -64388, 10, -4 }, { -71541, 10, -4 }, { 8108, 10, -4 }, { 20674, 10, -4 }, { 28665, 10, -4 }, { 24849, 10, -4 }, { 36722, 10, -4 }, { 43995, 10, -4 }, { 26364, 10, -4 }, { 26876, 10, -4 }, { 2773, 10, -3 }, { 28752, 10, -4 }, { 29605, 10, -4 }, { 30116, 10, -4 }, { 26131, 10, -4 }, { 22694, 10, -4 }, { -31181, 10, -4 }, { -179, 10, -2 }, { -33405, 10, -4 }, { -12846, 10, -4 }, { -489, 10, -3 }, { -22487, 10, -4 }, { -14914, 10, -4 }, { 5067, 10, -4 }, { -10548, 10, -4 }, { -56155, 10, -4 }, { -4384, 10, -3 }, { -49218, 10, -4 }, { -59072, 10, -4 }, { -66753, 10, -4 }, { -56288, 10, -4 }, { -59359, 10, -4 }, { -71714, 10, -4 }, { -78227, 10, -4 }, { -77787, 10, -4 }, { 18937, 10, -4 }, { 2079, 10, -3 }, { 4017, 10, -3 }, { 53322, 10, -4 }, { 2589, 10, -3 }, { 27217, 10, -4 }, { 29368, 10, -4 }, { 30626, 10, -4 }, { 1684, 10, -3 }, { 33322, 10, -4 }, { 31642, 10, -4 }, { 15611, 10, -4 }, { 18302, 10, -4 } }, y { { -14397, 10, -4 }, { 33061, 10, -4 }, { -47128, 10, -4 }, { -5578, 10, -4 }, { 26612, 10, -4 }, { 6733, 10, -4 }, { 18119, 10, -4 }, { 9214, 10, -4 }, { 13562, 10, -4 }, { 9394, 10, -4 }, { 27005, 10, -4 }, { 22955, 10, -4 }, { -4667, 10, -4 }, { -18717, 10, -4 }, { 5818, 10, -4 }, { -20355, 10, -4 }, { 465, 10, -3 }, { -8847, 10, -4 }, { 29999, 10, -4 }, { 29836, 10, -4 }, { 18564, 10, -4 }, { 41396, 10, -4 }, { 41331, 10, -4 }, { 29545, 10, -4 }, { -6876, 10, -4 }, { -16178, 10, -4 }, { -11101, 10, -4 }, { -29704, 10, -4 }, { -24626, 10, -4 }, { -33929, 10, -4 }, { -56522, 10, -4 }, { -6917, 10, -3 }, { 16394, 10, -4 }, { 5982, 10, -4 }, { 14239, 10, -4 }, { 7067, 10, -4 }, { 1702, 10, -4 }, { 34965, 10, -4 }, { 29571, 10, -4 }, { 22651, 10, -4 }, { 30794, 10, -4 }, { -1948, 10, -3 }, { -26733, 10, -4 }, { 15481, 10, -4 }, { 574, 10, -3 }, { -29899, 10, -4 }, { -20608, 10, -4 }, { 5755, 10, -4 }, { 12757, 10, -4 }, { -9775, 10, -4 }, { -9411, 10, -4 }, { 50501, 10, -4 }, { 8474, 10, -4 }, { 50223, 10, -4 }, { 28969, 10, -4 }, { -13006, 10, -4 }, { -4068, 10, -4 }, { -36577, 10, -4 }, { -27865, 10, -4 }, { -52718, 10, -4 }, { -58799, 10, -4 }, { -73419, 10, -4 }, { -67029, 10, -4 }, { -76653, 10, -4 } }, z { { 6156, 10, -4 }, { -2185, 10, -3 }, { 3395, 10, -4 }, { 6303, 10, -4 }, { -3274, 10, -4 }, { -792, 10, -3 }, { 56, 10, -2 }, { 526, 10, -3 }, { -9355, 10, -4 }, { 12449, 10, -4 }, { -10422, 10, -4 }, { 10913, 10, -4 }, { 5952, 10, -4 }, { 6957, 10, -4 }, { 6519, 10, -4 }, { -4258, 10, -4 }, { -4701, 10, -4 }, { -4298, 10, -4 }, { -9968, 10, -4 }, { -2378, 10, -4 }, { -1339, 10, -4 }, { 4126, 10, -4 }, { 11364, 10, -4 }, { 11788, 10, -4 }, { -5061, 10, -4 }, { -15444, 10, -4 }, { 8161, 10, -4 }, { -12603, 10, -4 }, { 11004, 10, -4 }, { 622, 10, -4 }, { -5637, 10, -4 }, { 1938, 10, -4 }, { 10774, 10, -4 }, { -14897, 10, -4 }, { -14195, 10, -4 }, { 23087, 10, -4 }, { 8318, 10, -4 }, { -5933, 10, -4 }, { -20954, 10, -4 }, { 15767, 10, -4 }, { 1588, 10, -3 }, { 16743, 10, -4 }, { 6375, 10, -4 }, { 5465, 10, -4 }, { 16289, 10, -4 }, { -315, 10, -3 }, { -13915, 10, -4 }, { -1439, 10, -3 }, { -3902, 10, -4 }, { -12927, 10, -4 }, { 4701, 10, -4 }, { 3632, 10, -4 }, { -17238, 10, -4 }, { 16516, 10, -4 }, { 17301, 10, -4 }, { -25795, 10, -4 }, { 16431, 10, -4 }, { -20988, 10, -4 }, { 21326, 10, -4 }, { -10066, 10, -4 }, { -13582, 10, -4 }, { 6606, 10, -4 }, { 1001, 10, -3 }, { -4719, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398ECCF00000004" }, { 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 { 977765, 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 { 50748, 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 { "11093857 51 17970935429412176438", "11135609 149 18263623109907391431", "11409948 41 18269536352968805951", "114674 6 18335426780962246464", "11719270 70 18267300009676690912", "12202916 173 18041550434213879146", "12293681 25 18046319978079665228", "12977781 61 18118099408449956340", "1361 2 18339080514089356291", "14659021 117 17185019576371003122", "14675020 138 18128527361416496864", "14863182 85 18265062507951695356", "15400415 2 18123188167691867761", "15419008 42 18115285857621628269", "16728300 4 17680389392174472600", "16993438 75 17542785760096140306", "18365409 1 17618506922867173876", "19319366 153 18128813225738688567", "1979834 28 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1244, 10, -2 }, { -29, 10, -2 }, { 471, 10, -2 }, { 89, 10, -2 }, { -1511, 10, -2 }, { -5, 10, -2 }, { -53, 10, -2 }, { -57, 10, -2 }, { 128, 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 { 13139, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3433, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 15, 66, 10, 89, 86, 47, 8, 46, 97, 96, 93, 77, 74, 69, 29, 35, 16, 44, 75, 73, 90, 81, 50, 98, 38, 21, 31, 99, 65, 92, 12, 36, 24, 91, 17, 84, 94, 51, 37, 28, 71, 34, 88, 39, 25, 45, 33, 52, 6, 11, 19, 27, 30, 83, 42, 20, 85, 82, 23, 63, 68, 67, 64, 76, 32, 1, 70, 9, 80, 7, 13, 60, 5, 41, 56, 72, 59, 26, 43, 14, 61, 55, 87, 79, 49, 62, 22, 58, 53, 95, 3, 57, 2, 40, 78, 54, 18, 48 } } } } }, 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 { "34", "1 -0.57", "11 0.3", "12 0.3", "13 0.57", "14 0.3", "15 0.3", "19 0.54", "2 -0.57", "20 0.09", "21 0.41", "22 -0.15", "23 -0.15", "24 0.16", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "4 -0.66", "5 -0.66", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.6", "7 -0.62", "8 0.06" } }, { 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 { 104, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 25 26 27 28 29 30 rings", "6 4 14 15 16 17 18 rings", "6 5 8 9 10 11 12 rings", "6 7 20 21 22 23 24 rings" } } }, count { heavy-atom 32, 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 4 } } }