PC-Compounds ::= { { id { id cid 70628250 }, 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 }, element { o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 40, 10, 41, 15, 53, 18, 23, 29, 69, 29, 8, 9, 12, 30, 10, 13, 31, 11, 32, 11, 33, 34, 35, 17, 36, 37, 14, 38, 15, 39, 16, 42, 18, 19, 20, 21, 43, 44, 45, 46, 47, 48, 49, 50, 51, 22, 52, 24, 54, 55, 25, 56, 57, 26, 58, 59, 27, 28, 60, 29, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 16, below 42, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 38, right 14, rtop 39, rbottom 15, parity opposite, type planar }, planar { left 17, ltop 12, lbottom 43, right 21, rtop 22, rbottom 52, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -23904, 10, -4 }, { -1428, 10, -4 }, { 46391, 10, -4 }, { 22731, 10, -4 }, { -40921, 10, -4 }, { -38086, 10, -4 }, { -13026, 10, -4 }, { -941, 10, -4 }, { -2448, 10, -3 }, { -6682, 10, -4 }, { -21914, 10, -4 }, { -11129, 10, -4 }, { 10637, 10, -4 }, { 22909, 10, -4 }, { 34584, 10, -4 }, { 36566, 10, -4 }, { -22681, 10, -4 }, { 24674, 10, -4 }, { 3817, 10, -3 }, { 49504, 10, -4 }, { -25309, 10, -4 }, { -16735, 10, -4 }, { 11631, 10, -4 }, { -24135, 10, -4 }, { 9979, 10, -4 }, { -29591, 10, -4 }, { 22222, 10, -4 }, { 7598, 10, -4 }, { -36634, 10, -4 }, { -14916, 10, -4 }, { 2325, 10, -4 }, { -34316, 10, -4 }, { -4301, 10, -4 }, { -25941, 10, -4 }, { -26642, 10, -4 }, { -8819, 10, -4 }, { -2121, 10, -4 }, { 8885, 10, -4 }, { 24665, 10, -4 }, { -31255, 10, -4 }, { -5455, 10, -4 }, { 33489, 10, -4 }, { -29689, 10, -4 }, { 26609, 10, -4 }, { 15505, 10, -4 }, { 46447, 10, -4 }, { 40246, 10, -4 }, { 29082, 10, -4 }, { 5087, 10, -3 }, { 58398, 10, -4 }, { 49243, 10, -4 }, { -34113, 10, -4 }, { 45129, 10, -4 }, { -13127, 10, -4 }, { -7815, 10, -4 }, { 2587, 10, -4 }, { 1309, 10, -3 }, { -17367, 10, -4 }, { -3244, 10, -3 }, { 1219, 10, -4 }, { -21242, 10, -4 }, { -367, 10, -2 }, { 31281, 10, -4 }, { 20785, 10, -4 }, { 23955, 10, -4 }, { 16194, 10, -4 }, { -1169, 10, -4 }, { 5786, 10, -4 }, { -45319, 10, -4 } }, y { { -40593, 10, -4 }, { -40654, 10, -4 }, { -1627, 10, -3 }, { 18417, 10, -4 }, { 20975, 10, -4 }, { 38054, 10, -4 }, { -18675, 10, -4 }, { -24492, 10, -4 }, { -27725, 10, -4 }, { -28172, 10, -4 }, { -2931, 10, -3 }, { -18306, 10, -4 }, { -15122, 10, -4 }, { -17908, 10, -4 }, { -8435, 10, -4 }, { 873, 10, -4 }, { -132, 10, -2 }, { 10621, 10, -4 }, { -7226, 10, -4 }, { 9099, 10, -4 }, { -453, 10, -4 }, { 11136, 10, -4 }, { 27187, 10, -4 }, { 21509, 10, -4 }, { 35509, 10, -4 }, { 15938, 10, -4 }, { 44368, 10, -4 }, { 26596, 10, -4 }, { 2626, 10, -3 }, { -8526, 10, -4 }, { -33724, 10, -4 }, { -23376, 10, -4 }, { -20702, 10, -4 }, { -38669, 10, -4 }, { -2094, 10, -3 }, { -28395, 10, -4 }, { -1255, 10, -3 }, { -5568, 10, -4 }, { -274, 10, -2 }, { -45845, 10, -4 }, { -4268, 10, -3 }, { -2258, 10, -4 }, { -20774, 10, -4 }, { 17361, 10, -4 }, { 5087, 10, -4 }, { -14366, 10, -4 }, { -618, 10, -4 }, { -12845, 10, -4 }, { 16356, 10, -4 }, { 2703, 10, -4 }, { 14675, 10, -4 }, { 1726, 10, -4 }, { -21497, 10, -4 }, { 16095, 10, -4 }, { 7947, 10, -4 }, { 2125, 10, -3 }, { 33768, 10, -4 }, { 29887, 10, -4 }, { 25734, 10, -4 }, { 41988, 10, -4 }, { 12118, 10, -4 }, { 7832, 10, -4 }, { 38446, 10, -4 }, { 50817, 10, -4 }, { 50842, 10, -4 }, { 20127, 10, -4 }, { 2021, 10, -3 }, { 32687, 10, -4 }, { 27691, 10, -4 } }, z { { -3133, 10, -4 }, { 23975, 10, -4 }, { 524, 10, -3 }, { 81, 10, -3 }, { 17953, 10, -4 }, { 329, 10, -3 }, { -1725, 10, -4 }, { 5818, 10, -4 }, { 2916, 10, -4 }, { 19633, 10, -4 }, { 17899, 10, -4 }, { -16845, 10, -4 }, { 6796, 10, -4 }, { 2153, 10, -4 }, { 3217, 10, -4 }, { -9189, 10, -4 }, { -24996, 10, -4 }, { -10921, 10, -4 }, { -22226, 10, -4 }, { -7149, 10, -4 }, { -28259, 10, -4 }, { -24079, 10, -4 }, { -54, 10, -3 }, { -1552, 10, -3 }, { 12205, 10, -4 }, { -2337, 10, -4 }, { 14408, 10, -4 }, { 24413, 10, -4 }, { 6195, 10, -4 }, { 193, 10, -3 }, { 812, 10, -4 }, { 872, 10, -4 }, { 27298, 10, -4 }, { 21906, 10, -4 }, { 23179, 10, -4 }, { -20531, 10, -4 }, { -19276, 10, -4 }, { 11688, 10, -4 }, { -2857, 10, -4 }, { 46, 10, -3 }, { 32591, 10, -4 }, { 12223, 10, -4 }, { -28461, 10, -4 }, { -19368, 10, -4 }, { -13211, 10, -4 }, { -21514, 10, -4 }, { -30723, 10, -4 }, { -24634, 10, -4 }, { -15251, 10, -4 }, { -6997, 10, -4 }, { 2279, 10, -4 }, { -34245, 10, -4 }, { 13345, 10, -4 }, { -33174, 10, -4 }, { -18649, 10, -4 }, { -215, 10, -3 }, { -9187, 10, -4 }, { -13437, 10, -4 }, { -21328, 10, -4 }, { 10922, 10, -4 }, { 3617, 10, -4 }, { -4243, 10, -4 }, { 16087, 10, -4 }, { 23144, 10, -4 }, { 5747, 10, -4 }, { 26462, 10, -4 }, { 22889, 10, -4 }, { 33332, 10, -4 }, { 23591, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B39A00000001" }, { 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 { 558524, 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 { 71108, 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 { "10064457 181 18261406511102838548", "1100329 8 18264487300324446434", "12156800 1 16756987648944787924", "15264996 19 18193866879774919237", "17974551 9 18198361721605400365", "19319366 153 18119524332564229069", "20600515 1 18337101273253605788", "20764821 26 18338514269621790728", "23558518 356 18267019651122620717", "35225 105 18126875822105690909", "445580 8 17696460798322414445", "469060 322 16878233072677899935", "70251023 43 17914606400390846094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56159, 10, -2 }, { 746, 10, -2 }, { 611, 10, -2 }, { 27, 10, -1 }, { 513, 10, -2 }, { 284, 10, -2 }, { -64, 10, -2 }, { 134, 10, -2 }, { -151, 10, -2 }, { -323, 10, -2 }, { 423, 10, -2 }, { -137, 10, -2 }, { -25, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1103135, 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 { 3375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 111, 34, 72, 60, 32, 79, 35, 44, 141, 157, 153, 65, 127, 128, 78, 126, 89, 91, 46, 132, 5, 45, 138, 76, 6, 145, 124, 43, 84, 3, 56, 55, 51, 17, 97, 115, 14, 57, 107, 80, 48, 159, 9, 11, 67, 83, 99, 113, 62, 85, 29, 40, 116, 129, 122, 31, 70, 156, 150, 102, 93, 110, 38, 90, 30, 143, 95, 16, 137, 114, 10, 88, 66, 119, 61, 7, 105, 86, 2, 52, 19, 82, 155, 154, 130, 96, 160, 148, 94, 134, 21, 37, 125, 151, 133, 12, 104, 131, 161, 49, 25, 152, 39, 92, 71, 41, 63, 139, 18, 87, 112, 144, 28, 100, 109, 117, 158, 22, 146, 162, 68, 24, 120, 135, 4, 106, 15, 58, 147, 74, 64, 98, 103, 142, 26, 149, 75, 108, 59, 33, 42, 54, 118, 77, 121, 140, 123, 27, 136, 101, 13, 53, 8, 69, 23, 36, 47, 81, 73, 50, 20 } } } } }, 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 { "28", "1 -0.68", "10 0.28", "12 0.14", "13 -0.29", "14 -0.29", "15 0.42", "17 -0.29", "18 0.28", "2 -0.68", "21 -0.29", "22 0.14", "23 0.28", "26 0.06", "29 0.66", "3 -0.68", "38 0.15", "39 0.15", "4 -0.56", "40 0.4", "41 0.4", "43 0.15", "5 -0.65", "52 0.15", "53 0.4", "6 -0.57", "69 0.5", "8 0.14", "9 0.28" } }, { 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 { 14, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 16 19 20 hydrophobe", "3 25 27 28 hydrophobe", "3 5 6 29 anion", "4 21 22 24 26 hydrophobe", "5 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }