PC-Compounds ::= { { id { id cid 71775459 }, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, 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, 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 6, above 7, top 10, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 17, rbottom 39, parity any, 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 { { 34246, 10, -4 }, { -10947, 10, -4 }, { 22302, 10, -4 }, { -95706, 10, -4 }, { -82046, 10, -4 }, { 408, 10, -4 }, { 14634, 10, -4 }, { 22561, 10, -4 }, { 1308, 10, -3 }, { -10327, 10, -4 }, { -484, 10, -4 }, { -23818, 10, -4 }, { 20451, 10, -4 }, { -34494, 10, -4 }, { 24835, 10, -4 }, { -4825, 10, -3 }, { 30665, 10, -4 }, { 44784, 10, -4 }, { -59401, 10, -4 }, { 54684, 10, -4 }, { -73001, 10, -4 }, { 68581, 10, -4 }, { 78687, 10, -4 }, { -83706, 10, -4 }, { 92261, 10, -4 }, { -245, 10, -4 }, { 14578, 10, -4 }, { 25433, 10, -4 }, { 14052, 10, -4 }, { 14554, 10, -4 }, { -7424, 10, -4 }, { -11398, 10, -4 }, { -27235, 10, -4 }, { -22786, 10, -4 }, { 21141, 10, -4 }, { -31274, 10, -4 }, { -35433, 10, -4 }, { 38472, 10, -4 }, { 24133, 10, -4 }, { -47294, 10, -4 }, { -51322, 10, -4 }, { 30892, 10, -4 }, { 48467, 10, -4 }, { 44319, 10, -4 }, { -602, 10, -2 }, { -56575, 10, -4 }, { 50911, 10, -4 }, { 55588, 10, -4 }, { 7238, 10, -3 }, { 67677, 10, -4 }, { -76057, 10, -4 }, { -72331, 10, -4 }, { 13454, 10, -4 }, { 79799, 10, -4 }, { 75009, 10, -4 }, { 96344, 10, -4 }, { 91525, 10, -4 }, { 99343, 10, -4 }, { -102698, 10, -4 } }, y { { 25909, 10, -4 }, { 36729, 10, -4 }, { -33807, 10, -4 }, { -12303, 10, -4 }, { -21005, 10, -4 }, { 1563, 10, -3 }, { 12365, 10, -4 }, { 25162, 10, -4 }, { 36527, 10, -4 }, { 7442, 10, -4 }, { 3039, 10, -3 }, { 8684, 10, -4 }, { 33, 10, -3 }, { 114, 10, -4 }, { -10497, 10, -4 }, { 1043, 10, -4 }, { -22577, 10, -4 }, { -25978, 10, -4 }, { -7159, 10, -4 }, { -14396, 10, -4 }, { -5411, 10, -4 }, { -17487, 10, -4 }, { -6215, 10, -4 }, { -13753, 10, -4 }, { -9738, 10, -4 }, { 14629, 10, -4 }, { 10796, 10, -4 }, { 25792, 10, -4 }, { 39452, 10, -4 }, { 45216, 10, -4 }, { -3134, 10, -4 }, { 10603, 10, -4 }, { 19077, 10, -4 }, { 5498, 10, -4 }, { 546, 10, -4 }, { -10372, 10, -4 }, { 3183, 10, -4 }, { 3448, 10, -3 }, { -10796, 10, -4 }, { -2071, 10, -4 }, { 11578, 10, -4 }, { -2131, 10, -3 }, { -34791, 10, -4 }, { -29017, 10, -4 }, { -4308, 10, -4 }, { -17762, 10, -4 }, { -5442, 10, -4 }, { -11878, 10, -4 }, { -26657, 10, -4 }, { -19556, 10, -4 }, { 5097, 10, -4 }, { -8464, 10, -4 }, { -31868, 10, -4 }, { -4231, 10, -4 }, { 3004, 10, -4 }, { -1876, 10, -3 }, { -11474, 10, -4 }, { -1558, 10, -4 }, { -17711, 10, -4 } }, z { { -5844, 10, -4 }, { 143, 10, -4 }, { 3237, 10, -4 }, { 3755, 10, -4 }, { -12161, 10, -4 }, { 4012, 10, -4 }, { -812, 10, -4 }, { 2173, 10, -4 }, { -1581, 10, -4 }, { -2937, 10, -4 }, { 736, 10, -4 }, { 4168, 10, -4 }, { 5895, 10, -4 }, { -2662, 10, -4 }, { -693, 10, -4 }, { 4012, 10, -4 }, { 6088, 10, -4 }, { 1125, 10, -4 }, { -2535, 10, -4 }, { 2675, 10, -4 }, { 4211, 10, -4 }, { -2991, 10, -4 }, { -832, 10, -4 }, { -2454, 10, -4 }, { -6727, 10, -4 }, { 14925, 10, -4 }, { -11705, 10, -4 }, { 12744, 10, -4 }, { -12078, 10, -4 }, { 4883, 10, -4 }, { -307, 10, -3 }, { -13391, 10, -4 }, { 4316, 10, -4 }, { 14613, 10, -4 }, { 16748, 10, -4 }, { -2709, 10, -4 }, { -13153, 10, -4 }, { -4044, 10, -4 }, { -11542, 10, -4 }, { 14492, 10, -4 }, { 4194, 10, -4 }, { 16976, 10, -4 }, { 6532, 10, -4 }, { -9421, 10, -4 }, { -13103, 10, -4 }, { -2413, 10, -4 }, { -2397, 10, -4 }, { 13314, 10, -4 }, { 1684, 10, -4 }, { -13728, 10, -4 }, { 3727, 10, -4 }, { 1471, 10, -3 }, { 6783, 10, -4 }, { 989, 10, -3 }, { -5481, 10, -4 }, { -206, 10, -3 }, { -1751, 10, -3 }, { -5078, 10, -4 }, { -5, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044734E300000001" }, { 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 { 217281, 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 { 66031, 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 { "10411042 1 18338234869172195456", "12107183 9 18197787605501946657", "12838863 1 18114741535416571154", "13533116 47 18340485660353959353", "13617811 41 18261395590188454252", "13631057 29 18338518526377089752", "14790565 3 16897367509219233104", "15927050 60 17980481480239451900", "16991971 28 18341622503315622670", "16992752 21 18341057328553337036", "20165401 70 18268707376888525671", "21049683 271 18334859420304785204", "21267235 1 18412263930265539201", "255183 451 18410857650936328429", "3421961 26 18411134740682870897", "4461854 278 17918277566969656271", "54039377 194 18412545401015854751", "57527295 17 17604422978143511241", "9962374 69 18339634642522966383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48514, 10, -2 }, { 2601, 10, -2 }, { 412, 10, -2 }, { 76, 10, -2 }, { 287, 10, -1 }, { 3, 10, 0 }, { 4, 10, -2 }, { -2666, 10, -2 }, { 418, 10, -2 }, { -253, 10, -2 }, { 7, 10, -2 }, { 2, 10, -1 }, { -13, 10, -2 }, { -87, 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 { 943722, 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 { 2935, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 104, 56, 121, 153, 58, 8, 80, 16, 174, 102, 190, 149, 147, 6, 175, 159, 200, 203, 54, 183, 185, 216, 110, 88, 155, 21, 76, 65, 122, 209, 150, 177, 53, 105, 172, 60, 7, 199, 116, 201, 140, 33, 207, 18, 158, 197, 63, 50, 184, 178, 25, 205, 123, 15, 78, 68, 211, 195, 55, 9, 157, 212, 70, 128, 62, 194, 165, 164, 45, 143, 44, 120, 57, 144, 127, 19, 214, 192, 193, 118, 48, 138, 64, 29, 115, 167, 100, 81, 146, 166, 98, 39, 133, 145, 215, 23, 67, 2, 108, 94, 156, 26, 109, 97, 61, 84, 213, 208, 51, 171, 35, 101, 161, 132, 176, 11, 126, 27, 187, 106, 131, 90, 91, 202, 180, 152, 188, 49, 31, 32, 142, 30, 196, 130, 66, 38, 107, 160, 89, 93, 173, 151, 125, 168, 204, 74, 75, 135, 162, 34, 43, 3, 154, 117, 77, 191, 99, 69, 83, 17, 40, 206, 47, 179, 92, 141, 129, 12, 36, 170, 103, 137, 24, 95, 87, 113, 42, 46, 14, 181, 111, 41, 37, 72, 182, 148, 28, 59, 71, 85, 112, 198, 163, 169, 139, 79, 96, 10, 13, 73, 86, 20, 124, 52, 82, 134, 4, 136, 189, 210, 119, 114, 186, 5, 22 } } } } }, 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 { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }