PC-Compounds ::= { { id { id cid 59959376 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 25, 25, 26, 27, 28, 28, 29, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 35, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 18, 22, 33, 40, 20, 24, 49, 24, 26, 14, 32, 37, 64, 36, 41, 65, 41, 18, 20, 21, 19, 26, 46, 27, 29, 34, 35, 30, 40, 40, 62, 63, 19, 42, 20, 43, 23, 24, 23, 44, 45, 25, 28, 47, 27, 30, 29, 48, 31, 33, 36, 50, 38, 39, 41, 51, 37, 52, 53, 54, 55, 37, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 12, bottom 19, below 42, parity any, type tetrahedral }, tetrahedral { center 19, above 13, top 18, bottom 20, below 43, parity any, type tetrahedral }, planar { left 14, ltop -1, lbottom 7, right 27, rtop 30, rbottom 26, parity opposite, type planar }, planar { left 25, ltop 23, lbottom 47, right 28, rtop 29, rbottom 48, 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 }, conformers { { x { { 23528, 10, -4 }, { -30403, 10, -4 }, { 82, 10, -3 }, { 20396, 10, -4 }, { 37627, 10, -4 }, { -14757, 10, -4 }, { -55589, 10, -4 }, { 533, 10, -2 }, { 46374, 10, -4 }, { -90532, 10, -4 }, { -78888, 10, -4 }, { 15523, 10, -4 }, { -13934, 10, -4 }, { -43794, 10, -4 }, { 6176, 10, -3 }, { -45034, 10, -4 }, { -52644, 10, -4 }, { 11008, 10, -4 }, { -699, 10, -4 }, { 4507, 10, -4 }, { 2756, 10, -3 }, { 36421, 10, -4 }, { 37455, 10, -4 }, { 29333, 10, -4 }, { 5032, 10, -3 }, { -19517, 10, -4 }, { -33247, 10, -4 }, { 59803, 10, -4 }, { 58138, 10, -4 }, { -34485, 10, -4 }, { 52995, 10, -4 }, { -66564, 10, -4 }, { -25523, 10, -4 }, { 59897, 10, -4 }, { 6736, 10, -3 }, { 51008, 10, -4 }, { 54899, 10, -4 }, { -66314, 10, -4 }, { -65194, 10, -4 }, { -43907, 10, -4 }, { -79009, 10, -4 }, { 812, 10, -3 }, { -115, 10, -4 }, { 33414, 10, -4 }, { 43297, 10, -4 }, { -19433, 10, -4 }, { 52383, 10, -4 }, { 69397, 10, -4 }, { 21208, 10, -4 }, { 50201, 10, -4 }, { -16621, 10, -4 }, { 62898, 10, -4 }, { 61002, 10, -4 }, { 68581, 10, -4 }, { 77262, 10, -4 }, { -57647, 10, -4 }, { -65925, 10, -4 }, { -7528, 10, -3 }, { -56438, 10, -4 }, { -64153, 10, -4 }, { -7398, 10, -3 }, { -60754, 10, -4 }, { -51408, 10, -4 }, { 49533, 10, -4 }, { -984, 10, -2 } }, y { { 201, 10, -4 }, { -25632, 10, -4 }, { 38962, 10, -4 }, { 37905, 10, -4 }, { 44498, 10, -4 }, { -10284, 10, -4 }, { -305, 10, -3 }, { -42633, 10, -4 }, { -39441, 10, -4 }, { 2304, 10, -4 }, { -8191, 10, -4 }, { 20716, 10, -4 }, { 10402, 10, -4 }, { -6, 10, -4 }, { -7502, 10, -4 }, { -7828, 10, -4 }, { -1465, 10, -3 }, { 7527, 10, -4 }, { 14744, 10, -4 }, { 27507, 10, -4 }, { 23122, 10, -4 }, { 579, 10, -4 }, { 13863, 10, -4 }, { 36391, 10, -4 }, { 15406, 10, -4 }, { -168, 10, -3 }, { -3934, 10, -4 }, { 6078, 10, -4 }, { -6331, 10, -4 }, { -10767, 10, -4 }, { -16721, 10, -4 }, { 1552, 10, -4 }, { -20175, 10, -4 }, { -19779, 10, -4 }, { 37, 10, -2 }, { -29859, 10, -4 }, { -30789, 10, -4 }, { -5766, 10, -4 }, { 16663, 10, -4 }, { -15073, 10, -4 }, { -2026, 10, -4 }, { 1291, 10, -4 }, { 15621, 10, -4 }, { -7812, 10, -4 }, { 317, 10, -4 }, { 16397, 10, -4 }, { 24524, 10, -4 }, { 7825, 10, -4 }, { 46636, 10, -4 }, { -16058, 10, -4 }, { -24061, 10, -4 }, { -19931, 10, -4 }, { 12601, 10, -4 }, { 1271, 10, -4 }, { 6292, 10, -4 }, { -3077, 10, -4 }, { -1662, 10, -3 }, { -3552, 10, -4 }, { 19511, 10, -4 }, { 21539, 10, -4 }, { 20955, 10, -4 }, { -8551, 10, -4 }, { -20417, 10, -4 }, { -49059, 10, -4 }, { -113, 10, -4 } }, z { { 15403, 10, -4 }, { -27969, 10, -4 }, { 3312, 10, -4 }, { -21373, 10, -4 }, { -7858, 10, -4 }, { 18314, 10, -4 }, { 4869, 10, -4 }, { 16826, 10, -4 }, { -10318, 10, -4 }, { 10307, 10, -4 }, { -6006, 10, -4 }, { 58, 10, -3 }, { 7246, 10, -4 }, { 11806, 10, -4 }, { 9554, 10, -4 }, { -16254, 10, -4 }, { -37572, 10, -4 }, { 4641, 10, -4 }, { 11657, 10, -4 }, { 4459, 10, -4 }, { -5266, 10, -4 }, { 2467, 10, -4 }, { -5005, 10, -4 }, { -11413, 10, -4 }, { -11539, 10, -4 }, { 11081, 10, -4 }, { 532, 10, -3 }, { -11058, 10, -4 }, { -4032, 10, -4 }, { -7835, 10, -4 }, { -10938, 10, -4 }, { 12601, 10, -4 }, { -12459, 10, -4 }, { 15834, 10, -4 }, { 17174, 10, -4 }, { -4239, 10, -4 }, { 10058, 10, -4 }, { 25987, 10, -4 }, { 14222, 10, -4 }, { -27164, 10, -4 }, { 4583, 10, -4 }, { -3914, 10, -4 }, { 22571, 10, -4 }, { -3718, 10, -4 }, { 10571, 10, -4 }, { 1133, 10, -4 }, { -1705, 10, -3 }, { -1584, 10, -3 }, { -25771, 10, -4 }, { -21408, 10, -4 }, { -7717, 10, -4 }, { 26259, 10, -4 }, { 16677, 10, -4 }, { 27792, 10, -4 }, { 13262, 10, -4 }, { 32123, 10, -4 }, { 24479, 10, -4 }, { 31881, 10, -4 }, { 20157, 10, -4 }, { 4456, 10, -4 }, { 19162, 10, -4 }, { -37494, 10, -4 }, { -45828, 10, -4 }, { 10567, 10, -4 }, { 4971, 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 "0392E85000000088" }, { 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 { 1652851, 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 { 101877, 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 { "10622 236 18338228255307428050", "11135926 11 18191023615693814364", "11331351 85 18342453720968664041", "11607047 191 17771621541658039416", "12107183 9 18131072645351845173", "12144603 126 18273218629535278520", "12373685 5 17203035408940768857", "13782708 43 17313393374062219859", "14340393 48 17704349962451641311", "14394314 77 17989202659492283752", "15021287 119 18411419514684984217", "15119646 104 18343301457281085842", "15160629 57 18342461409518507039", "15183329 4 18201447990746537089", "15250474 111 18129375054969598198", "15276724 80 18334582347643601453", "15320294 125 18059853944025544183", "15328829 1 18131637772780073435", "15336146 87 13406787865758981503", "16628084 112 18335988558389745129", "19301679 30 18337675196447223672", "21133410 58 18260829310427291570", "21458453 9 12751228238036057892", "24771293 8 18200301243627875696", "354706 109 15985098600409026350", "3882209 13 16884097640753734034", "4173938 306 15984821476962114169", "46194498 28 16588316037362976468", "4625314 4 10015591575607395289", "5080951 261 16558448830797943989", "5081480 168 17675922118436024733", "5085150 59 16558752326061120447", "513202 73 18334012757854882805", "57816373 69 17488473975294153238", "613672 6 18333731321690860618", "6523845 18 16877937261421952747", "9831232 110 18113344127886184755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76875, 10, -2 }, { 2272, 10, -2 }, { 448, 10, -2 }, { 253, 10, -2 }, { 2743, 10, -2 }, { 11, 10, -1 }, { 128, 10, -2 }, { -944, 10, -2 }, { -565, 10, -2 }, { -811, 10, -2 }, { 178, 10, -2 }, { 292, 10, -2 }, { -131, 10, -2 }, { -519, 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 { 163738, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 136, 169, 82, 40, 114, 186, 160, 159, 100, 109, 161, 179, 140, 32, 139, 154, 158, 172, 121, 153, 180, 164, 148, 34, 58, 185, 170, 112, 147, 28, 157, 150, 177, 119, 111, 137, 56, 181, 14, 102, 156, 131, 163, 66, 143, 173, 95, 166, 35, 178, 23, 99, 141, 26, 175, 105, 145, 144, 103, 37, 184, 116, 135, 152, 55, 79, 171, 174, 165, 72, 33, 18, 146, 167, 155, 183, 108, 29, 38, 162, 115, 138, 21, 182, 127, 104, 7, 12, 168, 70, 49, 118, 93, 80, 176, 22, 90, 50, 132, 107, 24, 36, 110, 59, 48, 19, 117, 67, 84, 74, 75, 42, 4, 16, 106, 31, 83, 97, 13, 123, 124, 149, 45, 126, 87, 91, 57, 73, 53, 101, 89, 94, 65, 2, 15, 69, 20, 120, 125, 47, 77, 25, 86, 27, 44, 128, 151, 9, 64, 92, 122, 10, 60, 52, 54, 81, 8, 63, 142, 130, 98, 11, 76, 41, 51, 133, 96, 46, 129, 3, 85, 113, 61, 6, 17, 30, 134, 68, 39, 62, 78, 71, 43, 1, 88, 5 } } } } }, 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 { "50", "1 -0.45", "10 -0.65", "11 -0.57", "12 -0.39", "13 -0.65", "14 -0.51", "15 -0.57", "16 -0.57", "17 -0.88", "18 0.44", "19 0.28", "2 -0.08", "20 0.58", "21 0.12", "22 0.37", "23 -0.14", "24 0.71", "25 -0.15", "26 0.63", "27 0.54", "28 -0.15", "29 0.1", "3 -0.57", "30 0.14", "31 -0.14", "32 0.34", "33 -0.11", "34 -0.05", "35 0.37", "36 0.54", "37 0.09", "4 -0.65", "40 0.46", "41 0.66", "46 0.37", "47 0.15", "48 0.15", "49 0.5", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "62 0.4", "63 0.4", "64 0.45", "65 0.5", "7 -0.22", "8 -0.53", "9 -0.57" } }, { 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 { 106, 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 { "20", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 14 acceptor", "1 15 cation", "1 17 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 41 anion", "3 16 17 40 cation", "3 32 38 39 hydrophobe", "3 4 5 24 anion", "4 12 18 19 20 rings", "5 2 16 30 33 40 rings", "6 1 12 18 21 22 23 rings", "6 15 29 31 34 36 37 rings" } } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }