PC-Compounds ::= { { id { id cid 61481355 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 13, 35, 13, 4, 8, 9, 10, 5, 14, 15, 6, 16, 17, 7, 13, 18, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { 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 } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 13, below 18, 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 }, conformers { { x { { 22198, 10, -4 }, { 11091, 10, -4 }, { -26915, 10, -4 }, { -12796, 10, -4 }, { -106, 10, -3 }, { 12587, 10, -4 }, { 247, 10, -2 }, { -37784, 10, -4 }, { -29608, 10, -4 }, { -27766, 10, -4 }, { 25915, 10, -4 }, { 24494, 10, -4 }, { 14943, 10, -4 }, { -1139, 10, -3 }, { -12518, 10, -4 }, { -1297, 10, -4 }, { -2142, 10, -4 }, { 12118, 10, -4 }, { 33859, 10, -4 }, { -3629, 10, -3 }, { -47796, 10, -4 }, { -37591, 10, -4 }, { -39867, 10, -4 }, { -28378, 10, -4 }, { -22967, 10, -4 }, { -37996, 10, -4 }, { -24852, 10, -4 }, { -21353, 10, -4 }, { 17324, 10, -4 }, { 266, 10, -2 }, { 34941, 10, -4 }, { 16305, 10, -4 }, { 3384, 10, -3 }, { 23508, 10, -4 }, { 23895, 10, -4 } }, y { { 21011, 10, -4 }, { 19317, 10, -4 }, { -1178, 10, -4 }, { 2902, 10, -4 }, { -5208, 10, -4 }, { -82, 10, -4 }, { -8735, 10, -4 }, { 7899, 10, -4 }, { -15662, 10, -4 }, { -652, 10, -4 }, { -21376, 10, -4 }, { -12537, 10, -4 }, { 14301, 10, -4 }, { 13526, 10, -4 }, { 2181, 10, -4 }, { -4607, 10, -4 }, { -15739, 10, -4 }, { 37, 10, -4 }, { -2905, 10, -4 }, { 18316, 10, -4 }, { 4865, 10, -4 }, { 7569, 10, -4 }, { -18661, 10, -4 }, { -16728, 10, -4 }, { -22854, 10, -4 }, { -2604, 10, -4 }, { 9224, 10, -4 }, { -8127, 10, -4 }, { -28022, 10, -4 }, { -18823, 10, -4 }, { -26988, 10, -4 }, { -19415, 10, -4 }, { -17542, 10, -4 }, { -3687, 10, -4 }, { 30293, 10, -4 } }, z { { 9567, 10, -4 }, { -1021, 10, -3 }, { 301, 10, -4 }, { 5318, 10, -4 }, { -456, 10, -4 }, { 4629, 10, -4 }, { 257, 10, -4 }, { 6294, 10, -4 }, { 4842, 10, -4 }, { -15042, 10, -4 }, { 8827, 10, -4 }, { -14578, 10, -4 }, { 253, 10, -4 }, { 2979, 10, -4 }, { 16274, 10, -4 }, { -11382, 10, -4 }, { 2305, 10, -4 }, { 15611, 10, -4 }, { 1946, 10, -4 }, { 3246, 10, -4 }, { 3034, 10, -4 }, { 17244, 10, -4 }, { 2393, 10, -4 }, { 15678, 10, -4 }, { -57, 10, -4 }, { -18466, 10, -4 }, { -18785, 10, -4 }, { -19819, 10, -4 }, { 7468, 10, -4 }, { 19454, 10, -4 }, { 6178, 10, -4 }, { -16919, 10, -4 }, { -17348, 10, -4 }, { -20938, 10, -4 }, { 6886, 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 "03AA218B00000001" }, { 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 { 253683, 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 { 30508, 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 { "10130415 120 18189616042645328650", "10922523 26 17845939511576724341", "12932764 1 17676202468542584507", "13296908 3 18260831527146464595", "16945 1 18340202973426428651", "17041 49 18340206276124248385", "17041 50 18341622455627467789", "18186145 218 18334576837220717483", "19973954 147 18334295400745933013", "20279233 1 17968083248973299223", "20339313 130 18270974461297781328", "20361792 2 18339359639418080942", "20559304 39 17847066588025076833", "20645477 70 18271803549364222015", "20653091 64 18411707590588312738", "20711985 327 18199739272267432530", "20711985 344 17693674618814729014", "20871998 22 18127412250794392578", "21524375 3 17835517498571397816", "2255824 54 18334866038416455598", "23419403 2 17408470205915708968", "23552423 10 18335424616235594491", "23557571 272 17313372487714990149", "23598291 2 18201721747513886901", "2748010 2 18262802985591184523", "3248919 1 18201430402771024907", "58051976 378 18049442835804583295", "6049 1 17894346675068261269", "7364860 26 18131073770316772160", "74978 22 18410012126510314627", "8030462 33 18201719612968076317", "81228 2 17766002692670775112", "81539 233 18264201586167846884", "9939556 21 18411983563838614979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 597, 10, -2 }, { 205, 10, -2 }, { 122, 10, -2 }, { 366, 10, -2 }, { 43, 10, -2 }, { 43, 10, -2 }, { -133, 10, -2 }, { -23, 10, -2 }, { -162, 10, -2 }, { -31, 10, -2 }, { -11, 10, -2 }, { -1, 10, -1 }, { 8, 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 { 479847, 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 { 1612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 92, 101, 39, 43, 108, 93, 90, 105, 102, 29, 83, 86, 103, 104, 80, 52, 112, 95, 81, 89, 96, 51, 100, 47, 88, 72, 13, 79, 15, 49, 110, 54, 56, 91, 27, 94, 31, 64, 68, 6, 84, 55, 63, 76, 111, 98, 38, 65, 53, 35, 77, 109, 42, 61, 14, 57, 11, 40, 25, 30, 74, 71, 41, 59, 97, 106, 44, 24, 34, 22, 99, 70, 4, 66, 85, 20, 9, 60, 73, 18, 46, 8, 16, 21, 75, 78, 36, 107, 19, 7, 33, 82, 69, 26, 32, 28, 48, 10, 67, 58, 17, 23, 5, 50, 45, 87, 3, 37, 12, 2 } } } } }, 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 { "5", "1 -0.65", "13 0.66", "2 -0.57", "35 0.5", "6 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 { 5, 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 1 2 13 anion", "3 7 11 12 hydrophobe", "4 3 8 9 10 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 13, 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 } } }