PC-Compounds ::= { { id { id cid 69089966 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 19, 24, 31, 34, 33, 35, 10, 19, 44, 20, 21, 23, 18, 24, 49, 21, 22, 10, 11, 12, 13, 36, 37, 14, 15, 38, 39, 40, 41, 42, 43, 16, 45, 17, 46, 18, 47, 18, 48, 20, 22, 25, 50, 27, 51, 26, 28, 52, 29, 30, 28, 53, 54, 31, 55, 32, 56, 33, 33, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 38853, 10, -4 }, { -23772, 10, -4 }, { -5655, 10, -3 }, { -7781, 10, -3 }, { 45591, 10, -4 }, { 35797, 10, -4 }, { -1818, 10, -3 }, { 49465, 10, -4 }, { 35083, 10, -4 }, { 44974, 10, -4 }, { 20756, 10, -4 }, { 40439, 10, -4 }, { 35227, 10, -4 }, { 14556, 10, -4 }, { 1398, 10, -3 }, { 1579, 10, -4 }, { 1002, 10, -4 }, { -5198, 10, -4 }, { 4243, 10, -3 }, { 43312, 10, -4 }, { 39918, 10, -4 }, { 51605, 10, -4 }, { 25834, 10, -4 }, { -26469, 10, -4 }, { 33419, 10, -4 }, { -39992, 10, -4 }, { 19761, 10, -4 }, { 2377, 10, -3 }, { -42013, 10, -4 }, { -50659, 10, -4 }, { -54703, 10, -4 }, { -6335, 10, -3 }, { -65372, 10, -4 }, { -45125, 10, -4 }, { -88162, 10, -4 }, { 55157, 10, -4 }, { 42589, 10, -4 }, { 34334, 10, -4 }, { 40768, 10, -4 }, { 50659, 10, -4 }, { 28134, 10, -4 }, { 3258, 10, -3 }, { 45174, 10, -4 }, { 48722, 10, -4 }, { 19618, 10, -4 }, { 18341, 10, -4 }, { -3122, 10, -4 }, { -3577, 10, -4 }, { -21937, 10, -4 }, { 5908, 10, -3 }, { 23068, 10, -4 }, { 36324, 10, -4 }, { 11916, 10, -4 }, { 1871, 10, -3 }, { -33469, 10, -4 }, { -493, 10, -2 }, { -7116, 10, -3 }, { -41161, 10, -4 }, { -37489, 10, -4 }, { -48458, 10, -4 }, { -97353, 10, -4 }, { -9002, 10, -3 }, { -86183, 10, -4 } }, y { { -2232, 10, -4 }, { 12884, 10, -4 }, { -14836, 10, -4 }, { -9598, 10, -4 }, { 1094, 10, -3 }, { -24614, 10, -4 }, { 12758, 10, -4 }, { -28006, 10, -4 }, { 33733, 10, -4 }, { 2358, 10, -3 }, { 28097, 10, -4 }, { 37702, 10, -4 }, { 4663, 10, -3 }, { 24427, 10, -4 }, { 26655, 10, -4 }, { 19313, 10, -4 }, { 21544, 10, -4 }, { 17873, 10, -4 }, { -1092, 10, -4 }, { -13219, 10, -4 }, { -33343, 10, -4 }, { -15555, 10, -4 }, { -27649, 10, -4 }, { 10616, 10, -4 }, { -4602, 10, -3 }, { 5271, 10, -4 }, { -39609, 10, -4 }, { -4902, 10, -3 }, { -2369, 10, -4 }, { 7899, 10, -4 }, { -7383, 10, -4 }, { 2888, 10, -4 }, { -4753, 10, -4 }, { -17058, 10, -4 }, { -6452, 10, -4 }, { 27661, 10, -4 }, { 21895, 10, -4 }, { 45579, 10, -4 }, { 29216, 10, -4 }, { 41624, 10, -4 }, { 54037, 10, -4 }, { 44719, 10, -4 }, { 51242, 10, -4 }, { 10938, 10, -4 }, { 25409, 10, -4 }, { 29351, 10, -4 }, { 16479, 10, -4 }, { 20728, 10, -4 }, { 10921, 10, -4 }, { -8965, 10, -4 }, { -20319, 10, -4 }, { -53118, 10, -4 }, { -42434, 10, -4 }, { -58607, 10, -4 }, { -4714, 10, -4 }, { 13875, 10, -4 }, { 5338, 10, -4 }, { -7686, 10, -4 }, { -22961, 10, -4 }, { -23032, 10, -4 }, { -11097, 10, -4 }, { 4332, 10, -4 }, { -10784, 10, -4 } }, z { { -1924, 10, -3 }, { 21621, 10, -4 }, { -18863, 10, -4 }, { -1735, 10, -4 }, { -1377, 10, -4 }, { -319, 10, -4 }, { -1218, 10, -4 }, { 17061, 10, -4 }, { -1885, 10, -4 }, { -8255, 10, -4 }, { -1706, 10, -4 }, { 12091, 10, -4 }, { -10448, 10, -4 }, { -13649, 10, -4 }, { 10401, 10, -4 }, { -13485, 10, -4 }, { 10565, 10, -4 }, { -1379, 10, -4 }, { -7546, 10, -4 }, { 99, 10, -3 }, { 9716, 10, -4 }, { 11707, 10, -4 }, { -9557, 10, -4 }, { 9874, 10, -4 }, { 10346, 10, -4 }, { 6784, 10, -4 }, { -8899, 10, -4 }, { 1437, 10, -4 }, { -4709, 10, -4 }, { 15378, 10, -4 }, { -761, 10, -3 }, { 12475, 10, -4 }, { 982, 10, -4 }, { -27109, 10, -4 }, { 756, 10, -3 }, { -8044, 10, -4 }, { -18819, 10, -4 }, { 16668, 10, -4 }, { 19011, 10, -4 }, { 11385, 10, -4 }, { -6565, 10, -4 }, { -20906, 10, -4 }, { -10467, 10, -4 }, { 828, 10, -3 }, { -23206, 10, -4 }, { 19954, 10, -4 }, { -22868, 10, -4 }, { 20321, 10, -4 }, { -10474, 10, -4 }, { 15889, 10, -4 }, { -1701, 10, -3 }, { 1801, 10, -3 }, { -15813, 10, -4 }, { 176, 10, -3 }, { -10922, 10, -4 }, { 24354, 10, -4 }, { 1959, 10, -3 }, { -31166, 10, -4 }, { -21928, 10, -4 }, { -35661, 10, -4 }, { 3838, 10, -4 }, { 8036, 10, -4 }, { 17424, 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 "041E3AAE00000001" }, { 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 { 1225642, 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 { 61016, 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 { "10581848 197 17983256501479905154", "10622 236 18269836415460822329", "11103572 155 18337114583769109203", "11135609 149 18188755180896674908", "11146851 88 18260545602705650282", "11227150 75 17098038443900635978", "12107183 9 18053959346473548097", "13008946 335 18055347201105424072", "13533116 47 18341336668767914249", "13553639 21 18188780440022187603", "1361 2 18410577297072487610", "14347332 77 18410294671203453145", "14675020 138 18270109258002252344", "15001296 14 18341894146974919263", "15250474 111 18201433705658911023", "15351339 4 17839726398928284183", "17134984 74 18337679718699749899", "17138139 8 17557416879943369412", "19301679 30 18408887317889564969", "19315092 285 18272931605218248352", "20775530 9 17973173829212766298", "21133410 52 18339629076583383342", "23569914 152 17540778769940232173", "345986 75 18059014977999261184", "397830 11 11527941297146998669", "4073 2 18124036990641766777", "4435113 14 17603862265640730349", "5309563 4 18265336097763536920", "7808743 9 9980405575467079312", "9555976 147 17559120861348314865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 1827, 10, -2 }, { 642, 10, -2 }, { 18, 10, -1 }, { 4093, 10, -2 }, { 336, 10, -2 }, { -42, 10, -2 }, { 683, 10, -2 }, { 198, 10, -2 }, { -1449, 10, -2 }, { 23, 10, -2 }, { 98, 10, -2 }, { 23, 10, -2 }, { -314, 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 { 1467732, 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 { 369, 10, 0 } } } } }, 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 { 1, 86, 97, 205, 35, 17, 12, 115, 153, 161, 213, 143, 206, 177, 46, 85, 82, 189, 212, 176, 23, 44, 64, 116, 125, 190, 110, 222, 43, 40, 200, 113, 49, 129, 56, 146, 174, 69, 48, 81, 186, 94, 179, 41, 57, 203, 223, 66, 103, 139, 175, 36, 197, 60, 193, 83, 24, 96, 155, 138, 220, 10, 178, 182, 55, 209, 91, 50, 51, 20, 28, 132, 114, 117, 21, 111, 75, 142, 133, 58, 201, 19, 92, 34, 145, 45, 149, 185, 5, 195, 121, 214, 105, 135, 22, 202, 120, 159, 219, 39, 59, 87, 140, 42, 80, 13, 99, 100, 211, 107, 38, 77, 71, 192, 141, 33, 119, 127, 180, 207, 95, 9, 102, 171, 173, 108, 123, 30, 218, 216, 8, 68, 104, 124, 183, 7, 144, 72, 198, 148, 32, 11, 169, 122, 136, 26, 65, 151, 131, 152, 90, 88, 147, 204, 172, 166, 54, 106, 137, 150, 18, 3, 191, 160, 47, 199, 221, 163, 109, 89, 208, 52, 157, 164, 181, 27, 63, 126, 37, 73, 101, 78, 217, 170, 61, 53, 134, 162, 112, 128, 210, 194, 74, 15, 130, 167, 154, 84, 156, 196, 187, 76, 93, 79, 4, 29, 215, 6, 70, 165, 25, 67, 168, 188, 31, 158, 14, 118, 98, 62, 2, 16, 184 } } } } }, 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 -0.57", "10 0.3", "11 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 0.71", "2 -0.57", "20 -0.24", "21 0.14", "22 0.08", "23 -0.18", "24 0.54", "25 -0.11", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.33", "7 -0.55", "8 -0.57", "9 0.14" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 6 8 21 cation", "3 9 12 13 hydrophobe", "5 6 8 20 21 22 rings", "6 11 14 15 16 17 18 rings", "6 26 29 30 31 32 33 rings", "6 6 21 23 25 27 28 rings" } } }, count { heavy-atom 35, 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 } } }