PC-Compounds ::= { { id { id cid 59385584 }, 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 { o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 4, 7, 9, 52, 15, 58, 59, 15, 7, 8, 28, 29, 10, 30, 15, 31, 32, 11, 14, 33, 13, 34, 12, 35, 36, 16, 37, 18, 38, 20, 39, 17, 40, 27, 41, 42, 21, 43, 21, 23, 44, 45, 24, 46, 47, 25, 26, 48, 49, 25, 50, 26, 51, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 13, rtop 38, rbottom 18, parity opposite, type planar }, planar { left 12, ltop 11, lbottom 37, right 16, rtop 17, rbottom 40, parity same, type planar }, planar { left 14, ltop 9, lbottom 39, right 20, rtop 46, rbottom 24, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 43, right 21, rtop 19, rbottom 47, parity same, type planar }, planar { left 23, ltop 19, lbottom 50, right 25, rtop 22, rbottom 53, parity same, type planar }, planar { left 24, ltop 20, lbottom 51, right 26, rtop 22, rbottom 54, parity same, type planar } }, 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 { { 24551, 10, -4 }, { -30066, 10, -4 }, { 61846, 10, -4 }, { 1092, 10, -3 }, { 67443, 10, -4 }, { 41312, 10, -4 }, { 26383, 10, -4 }, { 44233, 10, -4 }, { -26201, 10, -4 }, { 20345, 10, -4 }, { -21722, 10, -4 }, { -7534, 10, -4 }, { 10271, 10, -4 }, { -38067, 10, -4 }, { 59012, 10, -4 }, { 221, 10, -3 }, { 1015, 10, -4 }, { 488, 10, -3 }, { -11938, 10, -4 }, { -38154, 10, -4 }, { -5181, 10, -4 }, { -39861, 10, -4 }, { -2333, 10, -3 }, { -49633, 10, -4 }, { -35772, 10, -4 }, { -50453, 10, -4 }, { 3493, 10, -4 }, { 46812, 10, -4 }, { 45224, 10, -4 }, { 21447, 10, -4 }, { 39119, 10, -4 }, { 40924, 10, -4 }, { -17929, 10, -4 }, { 24644, 10, -4 }, { -28125, 10, -4 }, { -23118, 10, -4 }, { -5124, 10, -4 }, { 6014, 10, -4 }, { -46942, 10, -4 }, { 12165, 10, -4 }, { 829, 10, -3 }, { -8704, 10, -4 }, { 9287, 10, -4 }, { -4748, 10, -4 }, { -15286, 10, -4 }, { -29207, 10, -4 }, { -844, 10, -3 }, { -44261, 10, -4 }, { -31452, 10, -4 }, { -21251, 10, -4 }, { -58419, 10, -4 }, { -22213, 10, -4 }, { -43388, 10, -4 }, { -5992, 10, -3 }, { 13513, 10, -4 }, { 2653, 10, -4 }, { -3792, 10, -4 }, { 71474, 10, -4 }, { 13263, 10, -4 } }, y { { -11377, 10, -4 }, { -33756, 10, -4 }, { 13839, 10, -4 }, { -16252, 10, -4 }, { 424, 10, -4 }, { -1952, 10, -4 }, { -2802, 10, -4 }, { 6034, 10, -4 }, { -25744, 10, -4 }, { 10806, 10, -4 }, { -34968, 10, -4 }, { -39665, 10, -4 }, { 16378, 10, -4 }, { -17358, 10, -4 }, { 6193, 10, -4 }, { -37058, 10, -4 }, { -29248, 10, -4 }, { 29398, 10, -4 }, { 28581, 10, -4 }, { -3953, 10, -4 }, { 35129, 10, -4 }, { 27136, 10, -4 }, { 36899, 10, -4 }, { 3977, 10, -4 }, { 36218, 10, -4 }, { 1737, 10, -3 }, { -14247, 10, -4 }, { 2325, 10, -4 }, { -12165, 10, -4 }, { -7472, 10, -4 }, { 1496, 10, -4 }, { 16409, 10, -4 }, { -19302, 10, -4 }, { 16328, 10, -4 }, { -43881, 10, -4 }, { -2977, 10, -3 }, { -45488, 10, -4 }, { 10777, 10, -4 }, { -22701, 10, -4 }, { -4082, 10, -3 }, { -33488, 10, -4 }, { -31022, 10, -4 }, { 34807, 10, -4 }, { 27606, 10, -4 }, { 18432, 10, -4 }, { 1147, 10, -4 }, { 45023, 10, -4 }, { 33461, 10, -4 }, { 22246, 10, -4 }, { 4394, 10, -3 }, { -1496, 10, -4 }, { -38639, 10, -4 }, { 42737, 10, -4 }, { 21783, 10, -4 }, { -12159, 10, -4 }, { -9669, 10, -4 }, { -9446, 10, -4 }, { 14131, 10, -4 }, { -24878, 10, -4 } }, z { { -23261, 10, -4 }, { -16961, 10, -4 }, { 17819, 10, -4 }, { -22095, 10, -4 }, { 274, 10, -4 }, { -852, 10, -3 }, { -12038, 10, -4 }, { 4185, 10, -4 }, { -5799, 10, -4 }, { -14408, 10, -4 }, { 5629, 10, -4 }, { 4019, 10, -4 }, { -7507, 10, -4 }, { -1925, 10, -4 }, { 699, 10, -3 }, { 12868, 10, -4 }, { 25661, 10, -4 }, { -10718, 10, -4 }, { 7759, 10, -4 }, { -2503, 10, -4 }, { -3942, 10, -4 }, { -3307, 10, -4 }, { 12877, 10, -4 }, { 1252, 10, -4 }, { 7905, 10, -4 }, { 937, 10, -4 }, { 24808, 10, -4 }, { -17018, 10, -4 }, { -7473, 10, -4 }, { -3395, 10, -4 }, { 1274, 10, -3 }, { 3056, 10, -4 }, { -9036, 10, -4 }, { -22759, 10, -4 }, { 5961, 10, -4 }, { 15152, 10, -4 }, { -4835, 10, -4 }, { 758, 10, -4 }, { 1409, 10, -4 }, { 10582, 10, -4 }, { 32709, 10, -4 }, { 30395, 10, -4 }, { -19052, 10, -4 }, { 16, 10, -1 }, { 5393, 10, -4 }, { -5899, 10, -4 }, { -7071, 10, -4 }, { -11136, 10, -4 }, { -8235, 10, -4 }, { 20892, 10, -4 }, { 4621, 10, -4 }, { -1996, 10, -3 }, { 12121, 10, -4 }, { 4045, 10, -4 }, { 20924, 10, -4 }, { 34713, 10, -4 }, { 18192, 10, -4 }, { 19679, 10, -4 }, { -18262, 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 "038A26F000000003" }, { 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 { 250853, 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 { 30503, 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 { "11828532 37 17684369834568022211", "12293681 4 18264777738434141166", "12712778 12 18336826484718055169", "12788726 201 18192730031299723692", "14026016 164 18333732429017066377", "14725015 67 18266176317862884771", "16120349 306 18195816154824384081", "161222 10 18193016862132833964", "474144 1 18041839494313908515", "57091435 65 17901392191002503027", "7226269 152 18337109059480459686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5263, 10, -1 }, { 1163, 10, -2 }, { 629, 10, -2 }, { 203, 10, -2 }, { 1439, 10, -2 }, { 22, 10, -1 }, { -29, 10, -2 }, { -591, 10, -2 }, { -14, 10, -1 }, { -664, 10, -2 }, { -164, 10, -2 }, { 136, 10, -2 }, { 121, 10, -2 }, { -101, 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 { 1010928, 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 { 3178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 80, 99, 147, 205, 10, 210, 35, 203, 153, 78, 145, 171, 24, 122, 134, 194, 172, 50, 1, 105, 211, 169, 6, 142, 207, 17, 176, 195, 163, 100, 113, 217, 33, 191, 40, 54, 143, 137, 59, 198, 74, 106, 49, 146, 94, 218, 15, 85, 186, 60, 221, 39, 192, 182, 83, 104, 206, 219, 174, 4, 187, 36, 220, 11, 184, 19, 162, 21, 165, 185, 98, 30, 167, 5, 29, 189, 152, 214, 89, 202, 43, 204, 157, 2, 26, 141, 133, 123, 200, 128, 131, 193, 168, 118, 107, 64, 127, 196, 102, 216, 70, 208, 181, 197, 23, 16, 13, 135, 164, 209, 53, 34, 179, 27, 213, 88, 63, 81, 155, 124, 37, 62, 31, 69, 125, 201, 166, 73, 148, 56, 110, 173, 150, 67, 170, 103, 178, 156, 138, 38, 25, 140, 180, 158, 84, 47, 7, 175, 51, 42, 188, 66, 132, 8, 144, 212, 41, 55, 48, 223, 139, 52, 149, 44, 222, 32, 183, 95, 119, 86, 20, 68, 109, 108, 76, 79, 116, 87, 9, 93, 91, 92, 224, 199, 45, 190, 65, 75, 115, 161, 136, 215, 82, 58, 151, 129, 57, 97, 112, 120, 111, 61, 77, 90, 28, 72, 117, 121, 71, 126, 14, 177, 154, 160, 22, 114, 130, 159, 101, 96, 18, 46, 12 } } } } }, 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 -0.28", "10 -0.29", "11 0.14", "12 -0.29", "13 -0.15", "14 -0.29", "15 0.66", "16 -0.29", "17 0.14", "18 -0.15", "19 0.28", "2 -0.68", "20 -0.15", "21 -0.29", "22 0.28", "23 -0.29", "24 -0.15", "25 -0.29", "26 -0.29", "3 -0.65", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.4", "40 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "58 0.5", "59 0.4", "7 0.42", "8 0.06", "9 0.42" } }, { 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 { 15, 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 { "6", "1 2 acceptor", "1 2 donor", "1 27 hydrophobe", "1 3 acceptor", "1 5 acceptor", "3 3 5 15 anion" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }