PC-Compounds ::= { { id { id cid 49838987 }, 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 }, element { s, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 18, 20, 37, 37, 37, 17, 30, 15, 16, 47, 17, 18, 48, 18, 19, 20, 21, 30, 31, 55, 13, 14, 17, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 20, 22, 23, 24, 24, 49, 25, 27, 50, 26, 51, 28, 30, 29, 52, 29, 53, 54, 32, 34, 33, 56, 35, 37, 36, 57, 36, 58, 59 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -25995, 10, -4 }, { 58321, 10, -4 }, { 38688, 10, -4 }, { 4397, 10, -3 }, { -68646, 10, -4 }, { 57392, 10, -4 }, { -82537, 10, -4 }, { -51434, 10, -4 }, { -40305, 10, -4 }, { -5816, 10, -4 }, { 42909, 10, -4 }, { -72912, 10, -4 }, { -6683, 10, -3 }, { -87115, 10, -4 }, { -68527, 10, -4 }, { -87959, 10, -4 }, { -64222, 10, -4 }, { -4055, 10, -3 }, { -27704, 10, -4 }, { -18645, 10, -4 }, { -1957, 10, -4 }, { -23104, 10, -4 }, { 1179, 10, -3 }, { -9906, 10, -4 }, { 22123, 10, -4 }, { 35387, 10, -4 }, { 14721, 10, -4 }, { 38317, 10, -4 }, { 27985, 10, -4 }, { 46164, 10, -4 }, { 51303, 10, -4 }, { 46167, 10, -4 }, { 54439, 10, -4 }, { 6471, 10, -3 }, { 67847, 10, -4 }, { 72982, 10, -4 }, { 48949, 10, -4 }, { -73377, 10, -4 }, { -71973, 10, -4 }, { -56243, 10, -4 }, { -91011, 10, -4 }, { -93728, 10, -4 }, { -62359, 10, -4 }, { -64953, 10, -4 }, { -82853, 10, -4 }, { -98487, 10, -4 }, { -83277, 10, -4 }, { -49309, 10, -4 }, { -29627, 10, -4 }, { -6124, 10, -4 }, { 19551, 10, -4 }, { 6817, 10, -4 }, { 48575, 10, -4 }, { 30266, 10, -4 }, { 33506, 10, -4 }, { 35718, 10, -4 }, { 69414, 10, -4 }, { 74457, 10, -4 }, { 83425, 10, -4 } }, y { { 2317, 10, -4 }, { -53984, 10, -4 }, { -47528, 10, -4 }, { -45942, 10, -4 }, { 4329, 10, -4 }, { 22512, 10, -4 }, { -32438, 10, -4 }, { -3245, 10, -4 }, { 14828, 10, -4 }, { 18619, 10, -4 }, { 4736, 10, -4 }, { -13597, 10, -4 }, { -27515, 10, -4 }, { -13037, 10, -4 }, { -32734, 10, -4 }, { -18866, 10, -4 }, { -3077, 10, -4 }, { 5155, 10, -4 }, { 20568, 10, -4 }, { 14966, 10, -4 }, { 28853, 10, -4 }, { 31181, 10, -4 }, { 3292, 10, -3 }, { 35343, 10, -4 }, { 23811, 10, -4 }, { 27743, 10, -4 }, { 45963, 10, -4 }, { 40785, 10, -4 }, { 49895, 10, -4 }, { 18248, 10, -4 }, { -6605, 10, -4 }, { -19376, 10, -4 }, { -3054, 10, -3 }, { -4997, 10, -4 }, { -28933, 10, -4 }, { -16161, 10, -4 }, { -44193, 10, -4 }, { -11293, 10, -4 }, { -34422, 10, -4 }, { -28034, 10, -4 }, { -2786, 10, -4 }, { -18832, 10, -4 }, { -26935, 10, -4 }, { -43081, 10, -4 }, { -12493, 10, -4 }, { -19214, 10, -4 }, { -35986, 10, -4 }, { -9729, 10, -4 }, { 36009, 10, -4 }, { 43483, 10, -4 }, { 13861, 10, -4 }, { 53205, 10, -4 }, { 44047, 10, -4 }, { 60043, 10, -4 }, { 2412, 10, -4 }, { -20675, 10, -4 }, { 4543, 10, -4 }, { -37495, 10, -4 }, { -1492, 10, -3 } }, z { { -13716, 10, -4 }, { -433, 10, -4 }, { 6322, 10, -4 }, { -14653, 10, -4 }, { 5726, 10, -4 }, { 5108, 10, -4 }, { 11018, 10, -4 }, { -842, 10, -3 }, { 3837, 10, -4 }, { -6827, 10, -4 }, { 118, 10, -4 }, { -9293, 10, -4 }, { -7445, 10, -4 }, { -3628, 10, -4 }, { 6833, 10, -4 }, { 10488, 10, -4 }, { -2996, 10, -4 }, { -5074, 10, -4 }, { 3995, 10, -4 }, { -4952, 10, -4 }, { 1123, 10, -4 }, { 11991, 10, -4 }, { -741, 10, -4 }, { 10445, 10, -4 }, { 146, 10, -3 }, { -328, 10, -4 }, { -4727, 10, -4 }, { -4315, 10, -4 }, { -6512, 10, -4 }, { 1959, 10, -4 }, { 1375, 10, -4 }, { -882, 10, -4 }, { 358, 10, -4 }, { 4874, 10, -4 }, { 3855, 10, -4 }, { 6111, 10, -4 }, { -2054, 10, -4 }, { -20022, 10, -4 }, { -14272, 10, -4 }, { -10166, 10, -4 }, { -3633, 10, -4 }, { -10212, 10, -4 }, { 13805, 10, -4 }, { 7286, 10, -4 }, { 17788, 10, -4 }, { 13511, 10, -4 }, { 20548, 10, -4 }, { -15952, 10, -4 }, { 19194, 10, -4 }, { 1656, 10, -3 }, { 5004, 10, -4 }, { -6556, 10, -4 }, { -5821, 10, -4 }, { -9641, 10, -4 }, { -2949, 10, -4 }, { -3609, 10, -4 }, { 6779, 10, -4 }, { 4873, 10, -4 }, { 8833, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F87B8B00000001" }, { 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 { 887236, 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 { 60989, 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 { "10049733 168 17917722283484846478", "10075450 59 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"636783 67 17606108486182402018", "6441014 3 17979070484250412842", "70251023 43 18409164424478879944", "7970288 3 18338794508117184244", "9555976 147 17559967528146256865", "9831232 110 18335136509771681853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70683, 10, -2 }, { 2646, 10, -2 }, { 815, 10, -2 }, { 101, 10, -2 }, { 3995, 10, -2 }, { 343, 10, -2 }, { -4, 10, -2 }, { 3518, 10, -2 }, { 324, 10, -2 }, { -1402, 10, -2 }, { -16, 10, -2 }, { 99, 10, -2 }, { 9, 10, -2 }, { 13, 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 { 1544344, 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 { 3867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 169, 31, 76, 207, 215, 211, 140, 204, 214, 70, 72, 198, 212, 94, 54, 178, 10, 227, 117, 202, 142, 226, 74, 170, 60, 99, 108, 14, 61, 195, 82, 48, 174, 152, 240, 83, 118, 199, 184, 68, 197, 189, 81, 66, 218, 248, 110, 157, 141, 171, 149, 79, 84, 165, 98, 25, 59, 168, 151, 55, 159, 208, 179, 167, 115, 91, 239, 146, 229, 191, 77, 209, 148, 203, 156, 223, 172, 85, 106, 116, 87, 201, 51, 183, 243, 22, 221, 153, 38, 2, 222, 205, 130, 193, 80, 213, 166, 105, 56, 12, 97, 231, 173, 247, 69, 206, 235, 42, 9, 95, 180, 75, 162, 234, 155, 145, 177, 104, 175, 242, 164, 67, 24, 23, 147, 13, 121, 129, 232, 238, 187, 176, 185, 126, 92, 16, 196, 163, 53, 161, 128, 150, 58, 37, 32, 181, 122, 233, 89, 41, 158, 144, 101, 186, 190, 65, 225, 3, 100, 111, 71, 182, 210, 50, 160, 107, 245, 154, 15, 7, 113, 219, 30, 73, 88, 57, 131, 135, 64, 224, 188, 217, 102, 20, 244, 21, 123, 96, 86, 11, 47, 120, 134, 78, 132, 90, 119, 216, 114, 137, 4, 5, 46, 40, 39, 138, 241, 246, 52, 33, 136, 43, 18, 29, 93, 237, 109, 17, 36, 228, 26, 127, 49, 200, 125, 236, 192, 220, 139, 34, 194, 112, 28, 133, 124, 27, 44, 6, 45, 230, 62, 63, 19, 35, 143, 8 } } } } }, 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 { "47", "1 -0.08", "10 -0.57", "11 -0.55", "12 0.06", "15 0.27", "16 0.27", "17 0.57", "18 0.44", "19 0.23", "2 -0.34", "20 0.3", "21 0.31", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.54", "31 0.12", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 1.16", "4 -0.34", "47 0.36", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.9", "8 -0.49", "9 -0.57" } }, { 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 { "12", "1 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 1 9 18 19 20 rings", "6 10 19 20 21 22 24 rings", "6 23 25 26 27 28 29 rings", "6 31 32 33 34 35 36 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 37, 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 6 } } }