PC-Compounds ::= { { id { id cid 16275313 }, 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 }, element { s, f, f, f, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 16, 25, 25, 25, 11, 14, 15, 16, 35, 8, 16, 36, 18, 37, 18, 22, 19, 22, 12, 15, 26, 13, 27, 28, 14, 29, 30, 31, 32, 33, 34, 18, 19, 20, 21, 23, 38, 24, 39, 25, 24, 40, 41 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 15, below 26, 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 }, conformers { { x { { 1857, 10, -3 }, { -46643, 10, -4 }, { -43539, 10, -4 }, { -3148, 10, -3 }, { 31275, 10, -4 }, { 23405, 10, -4 }, { 5059, 10, -4 }, { 2822, 10, -4 }, { -16789, 10, -4 }, { -28356, 10, -4 }, { 41083, 10, -4 }, { 45509, 10, -4 }, { 44607, 10, -4 }, { 32189, 10, -4 }, { 35131, 10, -4 }, { 15782, 10, -4 }, { -839, 10, -3 }, { -7785, 10, -4 }, { -19187, 10, -4 }, { 1139, 10, -4 }, { -20127, 10, -4 }, { -2666, 10, -3 }, { -46, 10, -4 }, { -10692, 10, -4 }, { -36878, 10, -4 }, { 4949, 10, -3 }, { 55565, 10, -4 }, { 38728, 10, -4 }, { 43951, 10, -4 }, { 53368, 10, -4 }, { 23164, 10, -4 }, { 32515, 10, -4 }, { 42472, 10, -4 }, { 31933, 10, -4 }, { 20091, 10, -4 }, { -1269, 10, -4 }, { 5853, 10, -4 }, { 962, 10, -3 }, { -28364, 10, -4 }, { 7307, 10, -4 }, { -11686, 10, -4 } }, y { { -4148, 10, -3 }, { -6652, 10, -4 }, { -20468, 10, -4 }, { -22158, 10, -4 }, { 1974, 10, -4 }, { -15437, 10, -4 }, { -19963, 10, -4 }, { -6575, 10, -4 }, { -9627, 10, -4 }, { 9253, 10, -4 }, { -5077, 10, -4 }, { 4515, 10, -4 }, { 17782, 10, -4 }, { 15954, 10, -4 }, { -17968, 10, -4 }, { -24913, 10, -4 }, { 12796, 10, -4 }, { -997, 10, -4 }, { 17593, 10, -4 }, { 21609, 10, -4 }, { 31345, 10, -4 }, { -3902, 10, -4 }, { 35304, 10, -4 }, { 40174, 10, -4 }, { -13085, 10, -4 }, { -7358, 10, -4 }, { 2305, 10, -4 }, { 4591, 10, -4 }, { 26364, 10, -4 }, { 19148, 10, -4 }, { 18713, 10, -4 }, { 21786, 10, -4 }, { -23467, 10, -4 }, { -2432, 10, -3 }, { -5856, 10, -4 }, { -25851, 10, -4 }, { -1931, 10, -4 }, { 18118, 10, -4 }, { 35412, 10, -4 }, { 42142, 10, -4 }, { 5085, 10, -3 } }, z { { -9235, 10, -4 }, { 15344, 10, -4 }, { -1084, 10, -4 }, { 16933, 10, -4 }, { 18548, 10, -4 }, { -2718, 10, -4 }, { -16481, 10, -4 }, { -17235, 10, -4 }, { -4596, 10, -4 }, { 4912, 10, -4 }, { 10755, 10, -4 }, { -158, 10, -4 }, { 6956, 10, -4 }, { 15422, 10, -4 }, { 5432, 10, -4 }, { -9331, 10, -4 }, { -7892, 10, -4 }, { -9668, 10, -4 }, { -297, 10, -4 }, { -13289, 10, -4 }, { 1698, 10, -4 }, { 2481, 10, -4 }, { -11139, 10, -4 }, { -3637, 10, -4 }, { 828, 10, -3 }, { 17417, 10, -4 }, { -3852, 10, -4 }, { -876, 10, -3 }, { 217, 10, -4 }, { 13405, 10, -4 }, { 9874, 10, -4 }, { 24667, 10, -4 }, { -55, 10, -3 }, { 13767, 10, -4 }, { -3287, 10, -4 }, { -21784, 10, -4 }, { -25702, 10, -4 }, { -1911, 10, -3 }, { 7536, 10, -4 }, { -15267, 10, -4 }, { -1904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F8577100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630833, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52567, 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 { "10165383 225 17988927820793900674", "10366900 7 18267017250546716566", "1100329 8 17547000188360252990", "12293681 4 17261597266805601922", "12553582 1 18264232303805765527", "12633257 1 18049718521207330698", "128993 33 18130205113587487392", "13083527 12 18265617770129440895", "13583140 156 18055351336251165526", "14081887 123 18336829667446953523", "14223421 5 18268148665075399030", "14787075 74 17605556759061620666", "14840074 17 18200310047529701383", "150020 26 18055619639290945778", "15806764 133 17628933239614880086", "20681677 76 18126559012074424470", "21421861 104 17971784235388615833", "23557571 272 18261115114846281535", "23559900 14 18191318078113201014", "3187 122 18334566932483210189", "392239 28 18260546749134532810", "394222 165 17099493363781056564", "469060 322 18054476331296044150", "49207404 50 18342172233327752594", "6004065 56 18338509872340274223", "6287921 2 18340487859113717412", "81228 2 18044385924383332263", "9709674 26 18124308298961090662", "9981440 41 17551461710419416648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46574, 10, -2 }, { 81, 10, -1 }, { 49, 10, -1 }, { 156, 10, -2 }, { 257, 10, -2 }, { 41, 10, -2 }, { 16, 10, -2 }, { -18, 10, -1 }, { 449, 10, -2 }, { -55, 10, -2 }, { -128, 10, -2 }, { 14, 10, -2 }, { -27, 10, -2 }, { 226, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 986265, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 157, 212, 204, 506, 115, 107, 359, 28, 649, 179, 217, 650, 364, 14, 62, 106, 243, 509, 397, 86, 380, 491, 208, 375, 314, 612, 660, 645, 79, 228, 258, 110, 270, 316, 504, 295, 369, 67, 250, 239, 281, 334, 395, 356, 205, 114, 24, 7, 343, 583, 11, 613, 589, 283, 460, 677, 358, 499, 330, 354, 336, 206, 656, 604, 293, 155, 160, 249, 421, 8, 23, 454, 305, 191, 472, 529, 52, 220, 184, 4, 41, 16, 22, 93, 414, 30, 144, 15, 485, 253, 482, 65, 43, 29, 242, 3, 489, 352, 310, 5, 102, 637, 59, 49, 84, 353, 275, 94, 535, 51, 223, 36, 490, 75, 17, 425, 627, 68, 121, 122, 195, 33, 510, 2, 20, 251, 125, 248, 21, 365 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.38", "10 -0.62", "11 0.28", "14 0.28", "15 0.3", "16 0.5", "18 0.41", "19 0.31", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.48", "23 -0.15", "24 -0.15", "25 1.16", "3 -0.34", "35 0.37", "36 0.37", "37 0.4", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.56", "6 -0.73", "7 -0.41", "8 -0.52", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "3 8 9 18 cation", "3 9 10 22 cation", "5 5 11 12 13 14 rings", "6 17 19 20 21 23 24 rings", "6 9 10 17 18 19 22 rings" } } }, count { heavy-atom 25, 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 9 } } }