PC-Compounds ::= { { id { id cid 70138042 }, 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, 65, 66, 67, 68, 69, 70 }, element { cl, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 33, 16, 18, 17, 20, 18, 23, 30, 34, 37, 11, 12, 15, 25, 29, 28, 31, 60, 28, 29, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 45, 16, 46, 47, 17, 48, 49, 50, 19, 21, 22, 51, 23, 24, 52, 53, 54, 55, 56, 57, 27, 25, 58, 26, 27, 28, 59, 61, 62, 63, 64, 32, 33, 34, 65, 35, 36, 36, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 15, bottom 17, below 48, parity any, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -5329, 10, -3 }, { 33617, 10, -4 }, { 27767, 10, -4 }, { 30127, 10, -4 }, { 11833, 10, -4 }, { -69272, 10, -4 }, { 62742, 10, -4 }, { -11216, 10, -4 }, { -3597, 10, -3 }, { -33229, 10, -4 }, { 70558, 10, -4 }, { 72644, 10, -4 }, { 81954, 10, -4 }, { 83348, 10, -4 }, { 533, 10, -2 }, { 42626, 10, -4 }, { 34593, 10, -4 }, { 28042, 10, -4 }, { 18679, 10, -4 }, { 14109, 10, -4 }, { 4513, 10, -4 }, { 23444, 10, -4 }, { 6185, 10, -4 }, { 8165, 10, -4 }, { -5676, 10, -4 }, { -13573, 10, -4 }, { -7671, 10, -4 }, { -27356, 10, -4 }, { -24689, 10, -4 }, { 2962, 10, -4 }, { -48854, 10, -4 }, { -52739, 10, -4 }, { -57705, 10, -4 }, { -65474, 10, -4 }, { -70441, 10, -4 }, { -74324, 10, -4 }, { -5973, 10, -3 }, { 64895, 10, -4 }, { 74599, 10, -4 }, { 76964, 10, -4 }, { 68437, 10, -4 }, { 91223, 10, -4 }, { 79519, 10, -4 }, { 81629, 10, -4 }, { 93346, 10, -4 }, { 58391, 10, -4 }, { 48354, 10, -4 }, { 47604, 10, -4 }, { 27572, 10, -4 }, { 41024, 10, -4 }, { 18611, 10, -4 }, { -2524, 10, -4 }, { 1195, 10, -4 }, { 3907, 10, -4 }, { 33634, 10, -4 }, { 16936, 10, -4 }, { 23561, 10, -4 }, { 1447, 10, -3 }, { -14166, 10, -4 }, { -33231, 10, -4 }, { -2909, 10, -3 }, { -3127, 10, -4 }, { -3094, 10, -4 }, { 9171, 10, -4 }, { -455, 10, -2 }, { -77456, 10, -4 }, { -84257, 10, -4 }, { -6445, 10, -3 }, { -50865, 10, -4 }, { -57196, 10, -4 } }, y { { 7727, 10, -4 }, { -16101, 10, -4 }, { 11056, 10, -4 }, { -25169, 10, -4 }, { -2473, 10, -4 }, { -12794, 10, -4 }, { 6745, 10, -4 }, { 27377, 10, -4 }, { 7713, 10, -4 }, { 21573, 10, -4 }, { 2056, 10, -4 }, { 10346, 10, -4 }, { 12113, 10, -4 }, { 17535, 10, -4 }, { -3258, 10, -4 }, { -6531, 10, -4 }, { 5665, 10, -4 }, { -24889, 10, -4 }, { -3428, 10, -3 }, { 11662, 10, -4 }, { -32736, 10, -4 }, { -48733, 10, -4 }, { 4886, 10, -4 }, { 19174, 10, -4 }, { 20102, 10, -4 }, { 13214, 10, -4 }, { 564, 10, -3 }, { 1438, 10, -3 }, { 27716, 10, -4 }, { -9101, 10, -4 }, { 2319, 10, -4 }, { -2585, 10, -4 }, { 1791, 10, -4 }, { -8015, 10, -4 }, { -364, 10, -3 }, { -8544, 10, -4 }, { -11943, 10, -4 }, { 2084, 10, -4 }, { -8014, 10, -4 }, { 1469, 10, -4 }, { 16809, 10, -4 }, { 7448, 10, -4 }, { 20304, 10, -4 }, { 28362, 10, -4 }, { 15715, 10, -4 }, { -12536, 10, -4 }, { 35, 10, -3 }, { -1092, 10, -3 }, { 2629, 10, -4 }, { 13465, 10, -4 }, { -31561, 10, -4 }, { -38914, 10, -4 }, { -22325, 10, -4 }, { -35684, 10, -4 }, { -49765, 10, -4 }, { -5548, 10, -3 }, { -5204, 10, -3 }, { 2452, 10, -3 }, { 402, 10, -4 }, { 8961, 10, -4 }, { 3359, 10, -3 }, { -1973, 10, -4 }, { -16649, 10, -4 }, { -14444, 10, -4 }, { -2205, 10, -4 }, { -413, 10, -3 }, { -12763, 10, -4 }, { -1614, 10, -3 }, { -18031, 10, -4 }, { -1542, 10, -4 } }, z { { 32879, 10, -4 }, { 2098, 10, -4 }, { 3266, 10, -4 }, { -1882, 10, -3 }, { 21637, 10, -4 }, { -1983, 10, -3 }, { 2168, 10, -4 }, { -18808, 10, -4 }, { 7903, 10, -4 }, { -10911, 10, -4 }, { -9269, 10, -4 }, { 12314, 10, -4 }, { -9956, 10, -4 }, { 4236, 10, -4 }, { 6923, 10, -4 }, { -3547, 10, -4 }, { -8012, 10, -4 }, { -6762, 10, -4 }, { 639, 10, -4 }, { 2475, 10, -4 }, { -4765, 10, -4 }, { -564, 10, -4 }, { 11674, 10, -4 }, { -7706, 10, -4 }, { -8949, 10, -4 }, { 401, 10, -4 }, { 10668, 10, -4 }, { -1162, 10, -4 }, { -19253, 10, -4 }, { 30636, 10, -4 }, { 6499, 10, -4 }, { -5967, 10, -4 }, { 17268, 10, -4 }, { -7666, 10, -4 }, { 1557, 10, -3 }, { 3103, 10, -4 }, { -30406, 10, -4 }, { -18633, 10, -4 }, { -7615, 10, -4 }, { 1711, 10, -3 }, { 2008, 10, -3 }, { -13443, 10, -4 }, { -16825, 10, -4 }, { 4253, 10, -4 }, { 8307, 10, -4 }, { 9884, 10, -4 }, { 1604, 10, -3 }, { -12277, 10, -4 }, { -15883, 10, -4 }, { -12213, 10, -4 }, { 11268, 10, -4 }, { 908, 10, -4 }, { -4092, 10, -4 }, { -15301, 10, -4 }, { 3321, 10, -4 }, { 5091, 10, -4 }, { -11008, 10, -4 }, { -14797, 10, -4 }, { 17573, 10, -4 }, { 17611, 10, -4 }, { -2722, 10, -3 }, { 36302, 10, -4 }, { 25504, 10, -4 }, { 37904, 10, -4 }, { -14031, 10, -4 }, { 23859, 10, -4 }, { 1839, 10, -4 }, { -39351, 10, -4 }, { -28331, 10, -4 }, { -32728, 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 "042E38BA00000006" }, { 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 { 1291154, 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 { 66148, 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 { "10674148 151 15123790678898060038", "11135926 11 18408603682333061079", "11136131 41 18188482472444704706", "12202916 173 17894631473985766594", "12596602 18 17132120112799218947", "13811026 1 17967811618520560802", "13914758 101 13045936902523822076", "14068700 686 18263360288037541732", "14118638 360 18114180800906547832", "14394314 77 18130512959784864761", "1454969 45 18408602578441751700", "15444296 121 15769781269065305579", "15849732 13 14490191635550736344", "18365409 1 18198625621961155830", "21521721 280 18272091621684837272", "22224240 67 18343585161925727696", "23516275 137 17130735836525123447", "23569914 152 17398075312055900719", "25223398 141 14780130682441430609", "437795 51 17203038682100994074", "50009960 94 17243840274434613994", "5758199 1 18202289108535825818", "6394761 36 9799695896161706144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71404, 10, -2 }, { 2187, 10, -2 }, { 357, 10, -2 }, { 242, 10, -2 }, { 809, 10, -2 }, { 428, 10, -2 }, { -71, 10, -2 }, { -288, 10, -2 }, { 29, 10, -2 }, { 289, 10, -2 }, { 16, 10, -1 }, { -425, 10, -2 }, { -11, 10, -2 }, { -28, 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 { 151122, 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 { 4017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 111, 100, 28, 54, 10, 44, 48, 90, 74, 72, 115, 73, 119, 146, 103, 36, 42, 63, 121, 114, 135, 46, 92, 33, 29, 138, 67, 47, 58, 140, 76, 60, 117, 107, 106, 65, 86, 55, 113, 139, 85, 137, 13, 23, 142, 129, 30, 87, 75, 102, 99, 9, 108, 93, 35, 37, 61, 57, 19, 136, 70, 101, 94, 41, 132, 125, 12, 133, 89, 126, 18, 110, 39, 59, 148, 25, 123, 56, 32, 83, 34, 43, 27, 88, 16, 64, 49, 104, 124, 3, 147, 31, 143, 71, 82, 66, 69, 8, 105, 2, 141, 26, 122, 20, 109, 11, 50, 62, 68, 116, 15, 131, 21, 118, 51, 96, 77, 134, 112, 4, 95, 38, 144, 5, 80, 145, 24, 14, 78, 91, 45, 53, 81, 52, 84, 79, 1, 98, 128, 7, 97, 17, 127, 130, 40, 22, 120 } } } } }, 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 { "39", "1 -0.18", "10 -0.62", "11 0.27", "12 0.27", "15 0.27", "16 0.28", "17 0.28", "18 0.66", "19 0.06", "2 -0.43", "20 0.08", "23 0.08", "24 -0.15", "25 0.31", "27 -0.15", "28 0.41", "29 0.47", "3 -0.36", "30 0.28", "31 0.1", "32 -0.15", "33 0.18", "34 0.08", "35 -0.15", "36 -0.15", "37 0.28", "4 -0.57", "5 -0.36", "58 0.15", "59 0.15", "6 -0.36", "60 0.4", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.81", "8 -0.62", "9 -0.6" } }, { 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 { 13, 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 19 21 22 hydrophobe", "3 8 10 29 cation", "3 9 10 28 cation", "5 7 11 12 13 14 rings", "6 20 23 24 25 26 27 rings", "6 31 32 33 34 35 36 rings", "6 8 10 25 26 28 29 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }