PC-Compounds ::= { { id { id cid 60158639 }, 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 { br, s, f, 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, 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, 2, 2, 2, 2, 3, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 30, 4, 5, 9, 29, 35, 28, 34, 28, 10, 18, 23, 19, 21, 11, 25, 13, 14, 18, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 17, 43, 44, 45, 46, 47, 48, 20, 28, 49, 26, 27, 50, 22, 51, 52, 24, 53, 54, 25, 55, 25, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 33, 64, 35, 65, 35, 66, 67, 68, 69 }, order { single, double, double, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 20, bottom 28, below 49, parity clockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -28825, 10, -4 }, { -17511, 10, -4 }, { 21414, 10, -4 }, { -2847, 10, -3 }, { -9766, 10, -4 }, { -25317, 10, -4 }, { -45764, 10, -4 }, { 30032, 10, -4 }, { -2317, 10, -3 }, { 3089, 10, -3 }, { 19236, 10, -4 }, { 42647, 10, -4 }, { 56697, 10, -4 }, { 31892, 10, -4 }, { 5822, 10, -3 }, { 33457, 10, -4 }, { 47461, 10, -4 }, { 41202, 10, -4 }, { -35839, 10, -4 }, { -47974, 10, -4 }, { -13112, 10, -4 }, { -13022, 10, -4 }, { 17839, 10, -4 }, { -292, 10, -3 }, { 1113, 10, -3 }, { -46519, 10, -4 }, { -61408, 10, -4 }, { -36529, 10, -4 }, { -6218, 10, -4 }, { -10485, 10, -4 }, { 7381, 10, -4 }, { -1151, 10, -4 }, { 16716, 10, -4 }, { -24661, 10, -4 }, { 12449, 10, -4 }, { 41339, 10, -4 }, { 5875, 10, -3 }, { 64232, 10, -4 }, { 21872, 10, -4 }, { 32588, 10, -4 }, { 57626, 10, -4 }, { 68133, 10, -4 }, { 26009, 10, -4 }, { 31544, 10, -4 }, { 4844, 10, -3 }, { 48952, 10, -4 }, { 39926, 10, -4 }, { 50105, 10, -4 }, { -35992, 10, -4 }, { -48423, 10, -4 }, { -14975, 10, -4 }, { -3285, 10, -4 }, { -22901, 10, -4 }, { -10878, 10, -4 }, { 1512, 10, -3 }, { -3312, 10, -4 }, { -5565, 10, -4 }, { -54306, 10, -4 }, { -36917, 10, -4 }, { -47755, 10, -4 }, { -64105, 10, -4 }, { -69505, 10, -4 }, { -61316, 10, -4 }, { 10931, 10, -4 }, { -427, 10, -3 }, { 27302, 10, -4 }, { -14916, 10, -4 }, { -25616, 10, -4 }, { -32488, 10, -4 } }, y { { 28028, 10, -4 }, { -3538, 10, -4 }, { 40346, 10, -4 }, { -1305, 10, -4 }, { -15776, 10, -4 }, { -28661, 10, -4 }, { -24831, 10, -4 }, { 837, 10, -4 }, { -1502, 10, -4 }, { 14183, 10, -4 }, { 19253, 10, -4 }, { -9293, 10, -4 }, { -14329, 10, -4 }, { -18789, 10, -4 }, { -16607, 10, -4 }, { -21063, 10, -4 }, { -25983, 10, -4 }, { -7601, 10, -4 }, { -8173, 10, -4 }, { 914, 10, -4 }, { -1946, 10, -4 }, { 11233, 10, -4 }, { -3002, 10, -4 }, { 11243, 10, -4 }, { 886, 10, -3 }, { 1438, 10, -3 }, { -5507, 10, -4 }, { -2132, 10, -3 }, { 9978, 10, -4 }, { 23239, 10, -4 }, { 6977, 10, -4 }, { 33497, 10, -4 }, { 17235, 10, -4 }, { -41474, 10, -4 }, { 30495, 10, -4 }, { 47, 10, -3 }, { -23713, 10, -4 }, { -7086, 10, -4 }, { -14931, 10, -4 }, { -28476, 10, -4 }, { -6981, 10, -4 }, { -20777, 10, -4 }, { -28332, 10, -4 }, { -11717, 10, -4 }, { -26856, 10, -4 }, { -36023, 10, -4 }, { -17241, 10, -4 }, { -2839, 10, -4 }, { -10696, 10, -4 }, { 3085, 10, -4 }, { -10341, 10, -4 }, { -3888, 10, -4 }, { 13091, 10, -4 }, { 19546, 10, -4 }, { -13327, 10, -4 }, { 20886, 10, -4 }, { 3525, 10, -4 }, { 21331, 10, -4 }, { 19207, 10, -4 }, { 13078, 10, -4 }, { -13794, 10, -4 }, { 1836, 10, -4 }, { -9208, 10, -4 }, { -3228, 10, -4 }, { 43894, 10, -4 }, { 14908, 10, -4 }, { -45884, 10, -4 }, { -40462, 10, -4 }, { -48007, 10, -4 } }, z { { -14663, 10, -4 }, { -13071, 10, -4 }, { -19346, 10, -4 }, { -22321, 10, -4 }, { -14006, 10, -4 }, { 2123, 10, -4 }, { -7792, 10, -4 }, { 22025, 10, -4 }, { 3109, 10, -4 }, { 20805, 10, -4 }, { 2467, 10, -3 }, { 3505, 10, -4 }, { -67, 10, -4 }, { -1939, 10, -4 }, { -15088, 10, -4 }, { -16957, 10, -4 }, { -20478, 10, -4 }, { 18617, 10, -4 }, { 6915, 10, -4 }, { 4174, 10, -4 }, { 14042, 10, -4 }, { 21712, 10, -4 }, { 26692, 10, -4 }, { 33233, 10, -4 }, { 28306, 10, -4 }, { 11332, 10, -4 }, { 7804, 10, -4 }, { -563, 10, -4 }, { -14937, 10, -4 }, { -15657, 10, -4 }, { -15705, 10, -4 }, { -17145, 10, -4 }, { -17196, 10, -4 }, { -4217, 10, -4 }, { -17915, 10, -4 }, { -1366, 10, -4 }, { 5242, 10, -4 }, { 325, 10, -3 }, { 134, 10, -4 }, { 3182, 10, -4 }, { -20315, 10, -4 }, { -17195, 10, -4 }, { -20386, 10, -4 }, { -22347, 10, -4 }, { -31357, 10, -4 }, { -16317, 10, -4 }, { 23677, 10, -4 }, { 22903, 10, -4 }, { 17598, 10, -4 }, { -6568, 10, -4 }, { 2084, 10, -3 }, { 9678, 10, -4 }, { 26038, 10, -4 }, { 14897, 10, -4 }, { 28379, 10, -4 }, { 38431, 10, -4 }, { 40561, 10, -4 }, { 7998, 10, -4 }, { 9806, 10, -4 }, { 22147, 10, -4 }, { 1233, 10, -4 }, { 6994, 10, -4 }, { 18113, 10, -4 }, { -1534, 10, -3 }, { -1772, 10, -3 }, { -17837, 10, -4 }, { -1958, 10, -4 }, { -15072, 10, -4 }, { -252, 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 "0395F2AF00000001" }, { 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 { 591449, 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 { 40616, 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 { "10369192 42 17768789194955681920", "11578080 2 18201997733280527305", "12128747 34 17632295627307180691", "12633257 1 16415760825350790366", "12788726 201 17604716534488405852", "14705955 166 18059012752910523353", "15403338 16 17203047374571787038", "17138139 8 16805615758639048576", "1813 80 18186790405320431339", "21033648 29 18200297815457820865", "23419403 2 17914892029191404941", "23559900 14 18341899644654351207", "35225 105 16408466433774409860", "469060 322 18192168022635424958", "484985 159 17408820821661234590", "5081480 168 18040150747021552709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6794, 10, -1 }, { 1087, 10, -2 }, { 412, 10, -2 }, { 329, 10, -2 }, { 374, 10, -2 }, { 72, 10, -2 }, { 234, 10, -2 }, { -797, 10, -2 }, { -96, 10, -2 }, { -122, 10, -2 }, { -307, 10, -2 }, { 212, 10, -2 }, { 148, 10, -2 }, { 97, 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 { 1378822, 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 { 3998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 115, 73, 12, 120, 88, 66, 49, 54, 50, 36, 105, 15, 122, 34, 117, 57, 78, 125, 70, 28, 17, 56, 116, 94, 81, 33, 84, 47, 60, 112, 124, 53, 97, 113, 110, 55, 32, 80, 111, 90, 91, 67, 9, 96, 83, 71, 114, 121, 41, 106, 4, 5, 85, 109, 27, 31, 65, 95, 98, 76, 100, 108, 43, 123, 82, 93, 16, 103, 72, 48, 51, 61, 26, 62, 92, 38, 68, 64, 118, 24, 44, 86, 74, 75, 11, 89, 69, 25, 102, 59, 107, 52, 101, 99, 77, 37, 13, 45, 40, 39, 21, 22, 46, 104, 63, 79, 18, 23, 8, 58, 10, 19, 35, 42, 20, 14, 30, 87, 3, 29, 2, 7, 6 } } } } }, 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 { "29", "1 -0.11", "10 -0.42", "11 -0.23", "18 0.26", "19 0.42", "2 1.45", "21 0.36", "23 -0.3", "24 0.18", "25 0.05", "28 0.66", "29 -0.01", "3 -0.19", "30 0.11", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.19", "4 -0.65", "5 -0.65", "55 0.15", "6 -0.43", "64 0.15", "65 0.15", "66 0.15", "7 -0.57", "8 0.31", "9 -0.85" } }, { 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 { 132, 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 { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 20 26 27 hydrophobe", "5 8 10 11 23 25 rings", "6 12 13 14 15 16 17 rings", "6 29 30 31 32 33 35 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }