PC-Compounds ::= { { id { id cid 58458158 }, 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 }, element { cl, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 4, 8, 11, 4, 5, 7, 19, 20, 21, 6, 14, 9, 10, 22, 12, 13, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 36, 37, 38, 39, 40, 18, 41, 18, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 19, parity any, 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 }, conformers { { x { { -55714, 10, -4 }, { 25986, 10, -4 }, { 4317, 10, -4 }, { 11437, 10, -4 }, { 8667, 10, -4 }, { 9079, 10, -4 }, { -10861, 10, -4 }, { 31271, 10, -4 }, { -562, 10, -4 }, { 23296, 10, -4 }, { 32145, 10, -4 }, { -18674, 10, -4 }, { -16918, 10, -4 }, { 12153, 10, -4 }, { 46307, 10, -4 }, { -32543, 10, -4 }, { -30787, 10, -4 }, { -38599, 10, -4 }, { 7054, 10, -4 }, { 8344, 10, -4 }, { 8261, 10, -4 }, { 5872, 10, -4 }, { 26853, 10, -4 }, { 2892, 10, -3 }, { -817, 10, -4 }, { -10756, 10, -4 }, { 2399, 10, -4 }, { 30203, 10, -4 }, { 23544, 10, -4 }, { 27095, 10, -4 }, { 27785, 10, -4 }, { 30859, 10, -4 }, { 42815, 10, -4 }, { -1411, 10, -3 }, { -11305, 10, -4 }, { 15275, 10, -4 }, { 11853, 10, -4 }, { 51822, 10, -4 }, { 49166, 10, -4 }, { 49682, 10, -4 }, { -38505, 10, -4 }, { -35382, 10, -4 } }, y { { -7583, 10, -4 }, { -12887, 10, -4 }, { -1282, 10, -4 }, { -1441, 10, -3 }, { 11228, 10, -4 }, { 24213, 10, -4 }, { -2886, 10, -4 }, { -14089, 10, -4 }, { 34784, 10, -4 }, { 29827, 10, -4 }, { -22823, 10, -4 }, { 2963, 10, -4 }, { -10196, 10, -4 }, { 11041, 10, -4 }, { -11931, 10, -4 }, { 1502, 10, -4 }, { -1166, 10, -3 }, { -581, 10, -3 }, { 264, 10, -4 }, { -1719, 10, -3 }, { -22745, 10, -4 }, { 22102, 10, -4 }, { -6441, 10, -4 }, { -23842, 10, -4 }, { 43519, 10, -4 }, { 30835, 10, -4 }, { 38257, 10, -4 }, { 22318, 10, -4 }, { 3848, 10, -3 }, { 33095, 10, -4 }, { -22341, 10, -4 }, { -33047, 10, -4 }, { -20904, 10, -4 }, { 8671, 10, -4 }, { -14643, 10, -4 }, { 20062, 10, -4 }, { 1966, 10, -4 }, { -20386, 10, -4 }, { -2803, 10, -4 }, { -10843, 10, -4 }, { 6116, 10, -4 }, { -17319, 10, -4 } }, z { { 1037, 10, -4 }, { -203, 10, -3 }, { 2151, 10, -4 }, { -2005, 10, -4 }, { -5622, 10, -4 }, { 2449, 10, -4 }, { 187, 10, -3 }, { 11551, 10, -4 }, { -3022, 10, -4 }, { 3427, 10, -4 }, { -10814, 10, -4 }, { 11835, 10, -4 }, { -835, 10, -3 }, { -1862, 10, -3 }, { 11802, 10, -4 }, { 11581, 10, -4 }, { -8603, 10, -4 }, { 1362, 10, -4 }, { 12677, 10, -4 }, { -12134, 10, -4 }, { 4421, 10, -4 }, { 12727, 10, -4 }, { 18028, 10, -4 }, { 16001, 10, -4 }, { 3585, 10, -4 }, { -3707, 10, -4 }, { -12979, 10, -4 }, { 7423, 10, -4 }, { 10143, 10, -4 }, { -6313, 10, -4 }, { -20867, 10, -4 }, { -7075, 10, -4 }, { -12314, 10, -4 }, { 19875, 10, -4 }, { -16489, 10, -4 }, { -23774, 10, -4 }, { -24537, 10, -4 }, { 7578, 10, -4 }, { 6463, 10, -4 }, { 22171, 10, -4 }, { 19412, 10, -4 }, { -16667, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037C002E00000002" }, { 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 { 412558, 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 { 20304, 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 { "10989021 7 18412263930281285649", "12553582 1 18338245868414693974", "12644460 14 18339374070523779641", "13083527 12 18412819196723097072", "13134695 92 18333726944259401093", "13140716 1 18263644124945662531", "13681431 1 18261403255865384948", "13965767 371 17267253227527039113", "14022349 108 18339072813313078712", "14181834 199 18335699507095862910", "16945 1 18195525883427090014", "17357779 13 18266159661309629348", "17876694 64 18060144202004666601", "17980427 23 17203313555396783857", "1813 80 18339084791723652934", "18222031 100 18412548673823482814", "19765921 60 17482556686717041185", "20097449 115 18334854987608001888", "20559304 39 18272380784167574071", "20645476 183 17985833855277007239", "20645477 70 18410293661838282367", "20711985 327 18411135814403543642", "21041028 32 18408318861286702229", "21296965 67 18337107865321159424", "21524375 3 17624422273791782597", "22112679 90 18126032401828718784", "2255824 54 18195537110292539740", "23419403 2 17970316335857426740", "23557571 272 18266456504312528742", "23558518 356 17257929828622427964", "23559900 14 18202005468600627239", "23598291 2 18200333051575070017", "305870 269 18122908899716027565", "3286 77 18186802500259832863", "474 4 18051134997295973313", "5104073 3 18337401547497324579", "621550 34 18058719214177994018", "67856867 119 18199742716920712465", "7364860 26 18342180028281873292", "7615 1 17988379125815965817", "81228 2 17901394389814560624", "9971528 1 18272374126747083095", "9981440 41 17619621827589251673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36732, 10, -2 }, { 806, 10, -2 }, { 313, 10, -2 }, { 13, 10, -1 }, { 608, 10, -2 }, { 321, 10, -2 }, { 16, 10, -2 }, { -535, 10, -2 }, { -19, 10, -1 }, { -325, 10, -2 }, { 34, 10, -2 }, { -5, 10, -1 }, { -14, 10, -2 }, { -46, 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 { 72441, 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 { 2225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 109, 81, 98, 103, 48, 111, 28, 115, 96, 79, 4, 65, 83, 118, 56, 117, 110, 31, 73, 101, 113, 78, 32, 14, 116, 24, 58, 23, 95, 94, 43, 93, 62, 3, 50, 105, 108, 36, 45, 13, 61, 25, 41, 66, 88, 70, 112, 100, 102, 99, 69, 91, 16, 71, 37, 49, 38, 63, 35, 76, 106, 33, 84, 34, 97, 8, 64, 29, 77, 85, 54, 22, 75, 114, 86, 18, 82, 12, 47, 11, 27, 90, 40, 20, 89, 46, 7, 59, 80, 42, 60, 10, 72, 87, 67, 44, 19, 53, 39, 9, 17, 30, 74, 55, 26, 21, 15, 52, 92, 51, 57, 1, 104, 68, 5, 107, 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 { "21", "1 -0.18", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.3", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.81", "3 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.27", "41 0.15", "42 0.15", "5 -0.28", "6 0.14", "7 -0.14", "8 0.27" } }, { 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 { 6, 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 { "4", "1 14 hydrophobe", "1 2 cation", "3 6 9 10 hydrophobe", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }