PC-Compounds ::= { { id { id cid 60584325 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 24, 27, 25, 28, 26, 29, 10, 11, 12, 7, 8, 10, 30, 9, 31, 32, 9, 33, 34, 35, 36, 37, 38, 13, 39, 40, 14, 15, 16, 17, 41, 18, 42, 19, 43, 21, 44, 20, 45, 20, 46, 47, 22, 23, 25, 48, 24, 49, 26, 26, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 41, right 17, rtop 44, rbottom 21, parity opposite, 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 }, conformers { { x { { -16958, 10, -4 }, { 42016, 10, -4 }, { 55121, 10, -4 }, { 61846, 10, -4 }, { -25692, 10, -4 }, { -2282, 10, -3 }, { -20847, 10, -4 }, { -36294, 10, -4 }, { -30259, 10, -4 }, { -23956, 10, -4 }, { -39464, 10, -4 }, { -15299, 10, -4 }, { -45467, 10, -4 }, { -1472, 10, -4 }, { -44351, 10, -4 }, { -52154, 10, -4 }, { 8167, 10, -4 }, { -4992, 10, -3 }, { -57726, 10, -4 }, { -56609, 10, -4 }, { 22222, 10, -4 }, { 32182, 10, -4 }, { 25572, 10, -4 }, { 38879, 10, -4 }, { 4549, 10, -3 }, { 48838, 10, -4 }, { 3124, 10, -3 }, { 58153, 10, -4 }, { 69561, 10, -4 }, { -15491, 10, -4 }, { -10635, 10, -4 }, { -24872, 10, -4 }, { -44885, 10, -4 }, { -39043, 10, -4 }, { -371, 10, -2 }, { -25071, 10, -4 }, { -32334, 10, -4 }, { -14946, 10, -4 }, { -45696, 10, -4 }, { -39674, 10, -4 }, { 478, 10, -4 }, { -39258, 10, -4 }, { -5318, 10, -3 }, { 5847, 10, -4 }, { -4907, 10, -3 }, { -6295, 10, -3 }, { -60954, 10, -4 }, { 29682, 10, -4 }, { 17618, 10, -4 }, { 3557, 10, -3 }, { 26315, 10, -4 }, { 24196, 10, -4 }, { 66051, 10, -4 }, { 6175, 10, -3 }, { 49341, 10, -4 }, { 79667, 10, -4 }, { 70177, 10, -4 }, { 65247, 10, -4 } }, y { { 12909, 10, -4 }, { -18744, 10, -4 }, { 21914, 10, -4 }, { -926, 10, -4 }, { -3693, 10, -4 }, { -27422, 10, -4 }, { -40363, 10, -4 }, { -33321, 10, -4 }, { -47258, 10, -4 }, { -14799, 10, -4 }, { -708, 10, -4 }, { 3762, 10, -4 }, { 991, 10, -3 }, { -116, 10, -4 }, { 23346, 10, -4 }, { 6343, 10, -4 }, { 9204, 10, -4 }, { 33214, 10, -4 }, { 16211, 10, -4 }, { 29646, 10, -4 }, { 6555, 10, -4 }, { 15555, 10, -4 }, { -4957, 10, -4 }, { -7468, 10, -4 }, { 13045, 10, -4 }, { 1533, 10, -4 }, { -27415, 10, -4 }, { 32445, 10, -4 }, { -8405, 10, -4 }, { -26733, 10, -4 }, { -4425, 10, -3 }, { -40028, 10, -4 }, { -31189, 10, -4 }, { -31375, 10, -4 }, { -54689, 10, -4 }, { -5159, 10, -3 }, { -15171, 10, -4 }, { -13298, 10, -4 }, { -9668, 10, -4 }, { 2688, 10, -4 }, { -10575, 10, -4 }, { 26306, 10, -4 }, { -4081, 10, -4 }, { 1955, 10, -3 }, { 43675, 10, -4 }, { 13432, 10, -4 }, { 3733, 10, -3 }, { 24552, 10, -4 }, { -1162, 10, -3 }, { -3589, 10, -3 }, { -31536, 10, -4 }, { -22567, 10, -4 }, { 38608, 10, -4 }, { 28387, 10, -4 }, { 38717, 10, -4 }, { -9541, 10, -4 }, { -3125, 10, -4 }, { -18356, 10, -4 } }, z { { -19452, 10, -4 }, { 14058, 10, -4 }, { -7592, 10, -4 }, { 656, 10, -3 }, { -573, 10, -3 }, { -4681, 10, -4 }, { 3487, 10, -4 }, { -9334, 10, -4 }, { -6611, 10, -4 }, { 3614, 10, -4 }, { -944, 10, -3 }, { -11368, 10, -4 }, { -685, 10, -4 }, { -7298, 10, -4 }, { -4262, 10, -4 }, { 11025, 10, -4 }, { -6921, 10, -4 }, { 3872, 10, -4 }, { 19159, 10, -4 }, { 15582, 10, -4 }, { -3382, 10, -4 }, { -7171, 10, -4 }, { 3749, 10, -4 }, { 7088, 10, -4 }, { -3831, 10, -4 }, { 3298, 10, -4 }, { 17542, 10, -4 }, { 1539, 10, -4 }, { -2813, 10, -4 }, { -12845, 10, -4 }, { 3837, 10, -4 }, { 13681, 10, -4 }, { -2864, 10, -4 }, { -19733, 10, -4 }, { -2443, 10, -4 }, { -15239, 10, -4 }, { 10646, 10, -4 }, { 9633, 10, -4 }, { -9185, 10, -4 }, { -19876, 10, -4 }, { -5368, 10, -4 }, { -13387, 10, -4 }, { 13908, 10, -4 }, { -9346, 10, -4 }, { 1079, 10, -4 }, { 28266, 10, -4 }, { 21909, 10, -4 }, { -12753, 10, -4 }, { 6826, 10, -4 }, { 2296, 10, -3 }, { 8666, 10, -4 }, { 24388, 10, -4 }, { -2842, 10, -4 }, { 11048, 10, -4 }, { 322, 10, -3 }, { 1204, 10, -4 }, { -12381, 10, -4 }, { -4289, 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 "039C718500000001" }, { 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 { 1173366, 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 { 35532, 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 { "11552529 35 18267015249134174031", "12107183 9 18265043640017874330", "12422481 6 17825388484155412075", "12633257 1 18336537227260760159", "12788726 201 17845936199877871792", "12988421 55 18128831755082458145", "13631057 29 18048873292928877694", "14790565 3 18266176132831001437", "15021287 119 17530967990171936469", "15238133 3 17988922232619832312", "15250474 111 18262221314060442978", "15361156 5 17894640266290106478", "15537594 2 17821726109491662986", "16110190 28 18333453122893026844", "19246450 95 17759781672928825664", "21033648 29 18199208212847240549", "21120745 212 18194963174577925867", "21703447 108 17767391749545256161", "21814621 53 17846493756233265578", "23522609 53 18042145253046903892", "23559900 14 18050271863566869389", "2838139 119 16486688061596557697", "3178227 256 18040996208109337776", "4073 2 18338799017959127310", "5104073 3 18262790882853314856", "7226269 152 17846496976920725889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56835, 10, -2 }, { 1711, 10, -2 }, { 499, 10, -2 }, { 141, 10, -2 }, { 1397, 10, -2 }, { 448, 10, -2 }, { -31, 10, -2 }, { -1083, 10, -2 }, { -454, 10, -2 }, { -604, 10, -2 }, { -32, 10, -2 }, { -94, 10, -2 }, { -7, 10, -2 }, { -345, 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 { 119561, 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 { 3216, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 83, 30, 28, 33, 8, 40, 29, 38, 36, 42, 56, 69, 52, 80, 18, 98, 96, 34, 59, 72, 22, 86, 3, 25, 45, 53, 50, 47, 39, 63, 21, 51, 16, 74, 73, 77, 60, 82, 17, 84, 41, 58, 27, 26, 10, 14, 89, 70, 92, 49, 68, 67, 61, 93, 9, 20, 32, 37, 57, 66, 55, 4, 81, 88, 90, 7, 76, 46, 91, 75, 62, 95, 94, 54, 13, 87, 35, 2, 11, 78, 71, 79, 6, 23, 12, 43, 65, 15, 5, 44, 31, 85, 48, 97, 24, 64 } } } } }, 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 { "34", "1 -0.57", "10 0.3", "11 0.44", "12 0.62", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.03", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66" } }, { 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 { 108, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 6 7 8 9 rings", "6 13 15 16 18 19 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }