PC-Compounds ::= { { id { id cid 51529108 }, 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 }, element { s, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 7, 8, 11, 11, 12, 34, 6, 7, 9, 20, 6, 8, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 43 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 9, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 6, top 8, bottom 10, below 21, 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 }, conformers { { x { { -12285, 10, -4 }, { -19995, 10, -4 }, { 2191, 10, -4 }, { -2261, 10, -3 }, { -32037, 10, -4 }, { -33728, 10, -4 }, { -21179, 10, -4 }, { -30476, 10, -4 }, { -9268, 10, -4 }, { -43838, 10, -4 }, { -9955, 10, -4 }, { 14092, 10, -4 }, { 22948, 10, -4 }, { 28009, 10, -4 }, { 20615, 10, -4 }, { 40083, 10, -4 }, { 25297, 10, -4 }, { 44765, 10, -4 }, { 37372, 10, -4 }, { -25486, 10, -4 }, { -22959, 10, -4 }, { -43397, 10, -4 }, { -34053, 10, -4 }, { -13061, 10, -4 }, { -30315, 10, -4 }, { -39774, 10, -4 }, { -28542, 10, -4 }, { -5642, 10, -4 }, { -1598, 10, -4 }, { -10296, 10, -4 }, { -53255, 10, -4 }, { -42476, 10, -4 }, { -44798, 10, -4 }, { 338, 10, -3 }, { 19564, 10, -4 }, { 11566, 10, -4 }, { 31511, 10, -4 }, { 17578, 10, -4 }, { 11217, 10, -4 }, { 45923, 10, -4 }, { 19538, 10, -4 }, { 54164, 10, -4 }, { 41016, 10, -4 } }, y { { -30928, 10, -4 }, { -8488, 10, -4 }, { -14768, 10, -4 }, { 13865, 10, -4 }, { 8688, 10, -4 }, { 16744, 10, -4 }, { -1236, 10, -4 }, { -6251, 10, -4 }, { 20115, 10, -4 }, { 11055, 10, -4 }, { -17344, 10, -4 }, { -22959, 10, -4 }, { -18877, 10, -4 }, { -4703, 10, -4 }, { 5786, 10, -4 }, { -2092, 10, -4 }, { 18887, 10, -4 }, { 11008, 10, -4 }, { 21498, 10, -4 }, { 18503, 10, -4 }, { 12161, 10, -4 }, { 1423, 10, -3 }, { 27474, 10, -4 }, { -3464, 10, -4 }, { -4985, 10, -4 }, { -10345, 10, -4 }, { -11388, 10, -4 }, { 16063, 10, -4 }, { 18299, 10, -4 }, { 30955, 10, -4 }, { 7741, 10, -4 }, { 5597, 10, -4 }, { 21693, 10, -4 }, { -5985, 10, -4 }, { -21618, 10, -4 }, { -33583, 10, -4 }, { -25715, 10, -4 }, { -2004, 10, -3 }, { 3884, 10, -4 }, { -10176, 10, -4 }, { 27052, 10, -4 }, { 13044, 10, -4 }, { 31699, 10, -4 } }, z { { -7693, 10, -4 }, { 3959, 10, -4 }, { 7646, 10, -4 }, { 14256, 10, -4 }, { -9001, 10, -4 }, { 4006, 10, -4 }, { 16554, 10, -4 }, { -5925, 10, -4 }, { 1007, 10, -3 }, { -18401, 10, -4 }, { 1787, 10, -4 }, { 6545, 10, -4 }, { -5203, 10, -4 }, { -411, 10, -3 }, { -9576, 10, -4 }, { 2366, 10, -4 }, { -8567, 10, -4 }, { 3376, 10, -4 }, { -2091, 10, -4 }, { 2378, 10, -3 }, { -14096, 10, -4 }, { 8569, 10, -4 }, { 1749, 10, -4 }, { 2354, 10, -3 }, { 21354, 10, -4 }, { -1776, 10, -4 }, { -1538, 10, -3 }, { 594, 10, -4 }, { 17673, 10, -4 }, { 8906, 10, -4 }, { -13896, 10, -4 }, { -27797, 10, -4 }, { -20815, 10, -4 }, { 12564, 10, -4 }, { 15956, 10, -4 }, { 5933, 10, -4 }, { -5801, 10, -4 }, { -14697, 10, -4 }, { -14691, 10, -4 }, { 6682, 10, -4 }, { -12824, 10, -4 }, { 8424, 10, -4 }, { -1302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312459400000001" }, { 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 { 493811, 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 { 20297, 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 { "10366900 7 17703790344981598888", "10498660 4 18412826901683026600", "11045515 52 17618217751183020071", "11370993 70 18335413582322303300", "11640471 11 18409165515204523506", "11725454 13 16951672611509478247", "12077114 3 17749108902420416076", "12173636 292 18059311889156550355", "13583140 156 17603587421692669250", "14123250 116 18059590090967410929", "14250199 8 18197788703879034307", "14957384 54 18040704905487980152", "17492 89 18338801221078013866", "18186145 218 18339939150949927342", "18219364 16 18114191804179905489", "192875 21 18122894344150768483", "20449540 30 18410577309962728899", "20715895 44 18047454648531226653", "21095088 737 18272083954582676929", "21475661 188 17095797716380042629", "21731516 1 9367350288768103062", "21864079 5 18127421050823485017", "22749437 52 18410296925686210728", "23227448 37 18335980982035981767", "23557571 272 17916870256372831318", "23559900 14 18272936038262313560", "4028521 119 18411982481200868774", "474 4 18335703810336647226", "526903 126 18341617052611512921", "57005193 9 18410004425538961772", "6328613 192 18334582378393564044", "9981440 41 18337103592219643050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3849, 10, -1 }, { 822, 10, -2 }, { 31, 10, -1 }, { 139, 10, -2 }, { 265, 10, -2 }, { 145, 10, -2 }, { 0, 10, 0 }, { -459, 10, -2 }, { 192, 10, -2 }, { 16, 10, -2 }, { 13, 10, -2 }, { -132, 10, -2 }, { -36, 10, -2 }, { -34, 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 { 774483, 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 { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 153, 47, 80, 33, 73, 48, 112, 124, 166, 86, 141, 96, 135, 56, 119, 67, 169, 138, 6, 168, 103, 104, 109, 150, 146, 74, 59, 72, 161, 113, 39, 91, 5, 82, 159, 114, 84, 41, 9, 17, 76, 25, 160, 4, 60, 99, 61, 149, 145, 93, 133, 34, 120, 108, 27, 162, 68, 165, 45, 36, 52, 79, 46, 63, 115, 31, 40, 24, 37, 26, 75, 152, 28, 94, 78, 107, 134, 49, 142, 38, 97, 53, 65, 144, 88, 58, 35, 151, 110, 16, 102, 123, 71, 117, 54, 140, 171, 95, 14, 116, 42, 125, 10, 70, 118, 128, 126, 44, 50, 139, 89, 130, 8, 20, 11, 158, 62, 121, 12, 136, 23, 167, 147, 137, 143, 7, 43, 163, 15, 105, 122, 101, 129, 85, 170, 157, 21, 83, 132, 98, 66, 19, 13, 2, 51, 148, 111, 156, 57, 18, 164, 22, 77, 3, 92, 155, 100, 29, 154, 106, 32, 55, 64, 131, 90, 87, 30, 81, 127 } } } } }, 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 -0.38", "11 0.5", "12 0.3", "13 0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "3 -0.73", "34 0.37", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "7 0.3", "8 0.3" } }, { 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 { 62, 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 { "4", "1 1 acceptor", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }