PC-Compounds ::= { { id { id cid 2912 }, 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 }, element { cl, cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 14, 13, 15, 13, 20, 23, 17, 8, 9, 10, 11, 9, 12, 29, 13, 30, 31, 32, 33, 34, 35, 36, 14, 37, 16, 17, 38, 18, 19, 20, 39, 21, 40, 22, 22, 41, 42, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46, 47 }, order { single, single, single, single, double, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 17, below 38, 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 }, conformers { { x { { 36955, 10, -4 }, { 4612, 10, -3 }, { -2158, 10, -4 }, { 6393, 10, -4 }, { -28129, 10, -4 }, { -1712, 10, -3 }, { 29401, 10, -4 }, { 2282, 10, -3 }, { 21066, 10, -4 }, { 24073, 10, -4 }, { 44124, 10, -4 }, { 30741, 10, -4 }, { 7705, 10, -4 }, { 37172, 10, -4 }, { -15447, 10, -4 }, { -25348, 10, -4 }, { -16332, 10, -4 }, { -22067, 10, -4 }, { -37891, 10, -4 }, { -31328, 10, -4 }, { -47153, 10, -4 }, { -43872, 10, -4 }, { -15662, 10, -4 }, { -111, 10, -2 }, { -8099, 10, -4 }, { 1453, 10, -4 }, { 4454, 10, -4 }, { 923, 10, -3 }, { 14524, 10, -4 }, { 26278, 10, -4 }, { 24989, 10, -4 }, { 297, 10, -2 }, { 13543, 10, -4 }, { 49591, 10, -4 }, { 46793, 10, -4 }, { 47816, 10, -4 }, { 31325, 10, -4 }, { -17233, 10, -4 }, { -12419, 10, -4 }, { -40588, 10, -4 }, { -56921, 10, -4 }, { -51127, 10, -4 }, { -17057, 10, -4 }, { -11802, 10, -4 }, { 5157, 10, -4 }, { 10508, 10, -4 }, { 18979, 10, -4 } }, y { { 17755, 10, -4 }, { 23436, 10, -4 }, { -17937, 10, -4 }, { -39388, 10, -4 }, { 2241, 10, -3 }, { -38402, 10, -4 }, { -18775, 10, -4 }, { -7064, 10, -4 }, { -20838, 10, -4 }, { -22948, 10, -4 }, { -2078, 10, -3 }, { 2482, 10, -4 }, { -27232, 10, -4 }, { 13313, 10, -4 }, { -23208, 10, -4 }, { -12058, 10, -4 }, { -31749, 10, -4 }, { 109, 10, -4 }, { -13796, 10, -4 }, { 10537, 10, -4 }, { -3368, 10, -4 }, { 8799, 10, -4 }, { 27778, 10, -4 }, { 27881, 10, -4 }, { 32906, 10, -4 }, { 33298, 10, -4 }, { 38322, 10, -4 }, { 38517, 10, -4 }, { -2444, 10, -4 }, { -23354, 10, -4 }, { -33787, 10, -4 }, { -1811, 10, -3 }, { -20291, 10, -4 }, { -14246, 10, -4 }, { -31135, 10, -4 }, { -18823, 10, -4 }, { 543, 10, -4 }, { -29303, 10, -4 }, { 1306, 10, -4 }, { -23226, 10, -4 }, { -4721, 10, -4 }, { 16887, 10, -4 }, { 24094, 10, -4 }, { 32757, 10, -4 }, { 33497, 10, -4 }, { 42393, 10, -4 }, { 42784, 10, -4 } }, z { { -11748, 10, -4 }, { 15731, 10, -4 }, { 5294, 10, -4 }, { 6553, 10, -4 }, { -7911, 10, -4 }, { -17317, 10, -4 }, { -4739, 10, -4 }, { 1949, 10, -4 }, { 75, 10, -2 }, { -18034, 10, -4 }, { -3331, 10, -4 }, { 9558, 10, -4 }, { 6409, 10, -4 }, { 4937, 10, -4 }, { 4179, 10, -4 }, { 4034, 10, -4 }, { -7841, 10, -4 }, { -1948, 10, -4 }, { 9884, 10, -4 }, { -2081, 10, -4 }, { 9752, 10, -4 }, { 377, 10, -3 }, { -5163, 10, -4 }, { 7894, 10, -4 }, { -15545, 10, -4 }, { 10664, 10, -4 }, { -12777, 10, -4 }, { 328, 10, -4 }, { -3315, 10, -4 }, { 16693, 10, -4 }, { -19318, 10, -4 }, { -26096, 10, -4 }, { -19464, 10, -4 }, { -10218, 10, -4 }, { -5729, 10, -4 }, { 6795, 10, -4 }, { 20264, 10, -4 }, { 13144, 10, -4 }, { -6819, 10, -4 }, { 14565, 10, -4 }, { 14304, 10, -4 }, { 3701, 10, -4 }, { 16148, 10, -4 }, { -25751, 10, -4 }, { 20872, 10, -4 }, { -20822, 10, -4 }, { 2494, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000B6000000001" }, { 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 { 754512, 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 { 30447, 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 { "10498660 4 18262520273690175379", "1100329 8 18121786289870113361", "11112241 14 17344325985820335329", "11513181 2 18060144210815906751", "12038231 1 18408603669057697272", "12156800 1 14207907645177040017", "12539773 59 17556596657264810499", "12553582 1 18264207078887901084", "13122387 1 17185873892167614980", "13140716 1 18266178318695159241", "13402501 40 18410008853513256736", "14114211 80 18125187006219880976", "14725015 67 18190735324107502755", "19930381 70 18408603639245913169", "20764821 26 18409164377180472060", "22113638 7 18409444816959301149", "23536364 44 17408539342289407982", "23559900 14 18191019006755925708", "238 59 17617345434723932661", "238918 7 18199733891142863976", "25265897 201 17414188941779625055", "3027735 51 17331108907615293847", "350125 39 18337114475887718848", "35225 105 17904746796140393180", "469060 322 18046369464702918809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55738, 10, -2 }, { 803, 10, -2 }, { 623, 10, -2 }, { 143, 10, -2 }, { 56, 10, -2 }, { 92, 10, -2 }, { -32, 10, -2 }, { -3, 10, -2 }, { 186, 10, -2 }, { 86, 10, -2 }, { -147, 10, -2 }, { 54, 10, -2 }, { 18, 10, -2 }, { 77, 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 { 1175388, 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 { 3128, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 146, 123, 204, 22, 144, 10, 121, 56, 188, 189, 159, 140, 6, 18, 24, 76, 41, 79, 93, 91, 149, 88, 69, 54, 167, 16, 205, 21, 49, 172, 113, 75, 84, 105, 12, 119, 116, 137, 62, 179, 190, 30, 128, 157, 26, 142, 45, 171, 68, 74, 58, 27, 44, 194, 55, 37, 207, 165, 9, 166, 177, 156, 152, 73, 134, 95, 198, 60, 15, 181, 40, 148, 136, 39, 130, 138, 63, 11, 175, 197, 77, 61, 72, 106, 78, 35, 23, 17, 31, 51, 83, 66, 20, 33, 141, 38, 155, 150, 139, 162, 206, 32, 133, 122, 102, 42, 191, 208, 212, 209, 70, 124, 100, 143, 8, 98, 4, 199, 101, 52, 169, 86, 104, 99, 129, 80, 5, 213, 114, 200, 3, 7, 29, 203, 147, 107, 192, 19, 96, 103, 85, 202, 178, 53, 195, 145, 2, 46, 110, 81, 112, 201, 71, 187, 160, 64, 153, 14, 50, 115, 151, 89, 126, 47, 174, 36, 111, 48, 25, 168, 125, 59, 183, 184, 34, 132, 13, 182, 131, 211, 118, 163, 127, 65, 210, 164, 120, 108, 94, 109, 158, 92, 57, 87, 215, 170, 217, 186, 135, 90, 196, 216, 176, 180, 82, 117, 67, 193, 154, 214, 161, 43, 28, 173, 185, 97 } } } } }, 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 { "40", "1 -0.14", "10 0.09", "11 0.09", "12 -0.19", "13 0.72", "14 0.28", "15 0.62", "16 -0.14", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.14", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 -0.43", "30 0.1", "37 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.17", "6 -0.56", "7 -0.19", "8 -0.06", "9 -0.1" } }, { 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 { 76, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 7 10 11 hydrophobe", "6 16 18 19 20 21 22 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }