PC-Compounds ::= { { id { id cid 3742 }, 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, 59, 60, 61, 62, 63, 64 }, element { i, i, i, i, i, i, o, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 23, 26, 26, 28, 28, 28, 29, 29, 29, 31, 32, 32, 35, 35, 35, 37, 39, 39, 39, 40, 40, 40, 42, 42, 43, 43, 43 }, aid2 { 22, 24, 25, 30, 31, 33, 27, 34, 36, 37, 38, 41, 63, 42, 64, 41, 20, 35, 37, 27, 29, 46, 26, 34, 47, 38, 39, 51, 36, 43, 57, 22, 24, 22, 25, 27, 24, 25, 36, 30, 31, 30, 33, 38, 34, 44, 45, 32, 33, 41, 48, 49, 50, 40, 42, 52, 53, 54, 55, 56, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, double, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -44978, 10, -4 }, { -76282, 10, -4 }, { -15256, 10, -4 }, { 38711, 10, -4 }, { 1518, 10, -3 }, { 70905, 10, -4 }, { -15434, 10, -4 }, { 10298, 10, -4 }, { -45697, 10, -4 }, { -86769, 10, -4 }, { 63372, 10, -4 }, { 39292, 10, -4 }, { 99923, 10, -4 }, { 48533, 10, -4 }, { -69494, 10, -4 }, { -14576, 10, -4 }, { 18246, 10, -4 }, { 72595, 10, -4 }, { -46179, 10, -4 }, { -57461, 10, -4 }, { -33316, 10, -4 }, { -45283, 10, -4 }, { -45705, 10, -4 }, { -57671, 10, -4 }, { -33526, 10, -4 }, { 30008, 10, -4 }, { -20536, 10, -4 }, { 52058, 10, -4 }, { -1863, 10, -4 }, { 40465, 10, -4 }, { 31144, 10, -4 }, { 42737, 10, -4 }, { 53194, 10, -4 }, { 9492, 10, -4 }, { -76446, 10, -4 }, { -45932, 10, -4 }, { -75822, 10, -4 }, { 6302, 10, -3 }, { 83868, 10, -4 }, { -68451, 10, -4 }, { 43927, 10, -4 }, { 95896, 10, -4 }, { -46186, 10, -4 }, { -1815, 10, -4 }, { -846, 10, -4 }, { -19246, 10, -4 }, { 14064, 10, -4 }, { -86532, 10, -4 }, { -70899, 10, -4 }, { -77305, 10, -4 }, { 71677, 10, -4 }, { 86191, 10, -4 }, { 80992, 10, -4 }, { -5957, 10, -3 }, { -74995, 10, -4 }, { -65614, 10, -4 }, { -46559, 10, -4 }, { 93545, 10, -4 }, { 104254, 10, -4 }, { -56558, 10, -4 }, { -4087, 10, -3 }, { -41339, 10, -4 }, { 40099, 10, -4 }, { 107645, 10, -4 } }, y { { 27657, 10, -4 }, { -14936, 10, -4 }, { -16748, 10, -4 }, { 28437, 10, -4 }, { -13721, 10, -4 }, { -21614, 10, -4 }, { 5973, 10, -4 }, { 14535, 10, -4 }, { -23931, 10, -4 }, { 26106, 10, -4 }, { 3914, 10, -4 }, { -37641, 10, -4 }, { 9512, 10, -4 }, { -28674, 10, -4 }, { 10864, 10, -4 }, { 18986, 10, -4 }, { 13079, 10, -4 }, { 15053, 10, -4 }, { -37114, 10, -4 }, { 4735, 10, -4 }, { 4018, 10, -4 }, { 10113, 10, -4 }, { -12834, 10, -4 }, { -6739, 10, -4 }, { -7455, 10, -4 }, { 5325, 10, -4 }, { 9663, 10, -4 }, { 2207, 10, -4 }, { 25262, 10, -4 }, { 985, 10, -3 }, { -6843, 10, -4 }, { -14486, 10, -4 }, { -996, 10, -3 }, { 17037, 10, -4 }, { 5804, 10, -4 }, { -24886, 10, -4 }, { 21105, 10, -4 }, { 6951, 10, -4 }, { 20702, 10, -4 }, { 26372, 10, -4 }, { -27256, 10, -4 }, { 11454, 10, -4 }, { -49875, 10, -4 }, { 35076, 10, -4 }, { 26774, 10, -4 }, { 21397, 10, -4 }, { 12454, 10, -4 }, { 2598, 10, -4 }, { -2463, 10, -4 }, { 14084, 10, -4 }, { 1712, 10, -3 }, { 30182, 10, -4 }, { 2276, 10, -3 }, { 31931, 10, -4 }, { 33146, 10, -4 }, { 18222, 10, -4 }, { -37145, 10, -4 }, { 1696, 10, -4 }, { 15881, 10, -4 }, { -5306, 10, -3 }, { -57104, 10, -4 }, { -49062, 10, -4 }, { -46182, 10, -4 }, { 3603, 10, -4 } }, z { { 20059, 10, -4 }, { -10461, 10, -4 }, { -9492, 10, -4 }, { -12503, 10, -4 }, { 2484, 10, -3 }, { 116, 10, -3 }, { 19255, 10, -4 }, { -14914, 10, -4 }, { -28536, 10, -4 }, { 2525, 10, -4 }, { -24033, 10, -4 }, { 10846, 10, -4 }, { 915, 10, -4 }, { 29576, 10, -4 }, { 7605, 10, -4 }, { 82, 10, -4 }, { 7145, 10, -4 }, { -5907, 10, -4 }, { -9467, 10, -4 }, { 3818, 10, -4 }, { 4212, 10, -4 }, { 798, 10, -3 }, { -7878, 10, -4 }, { -4112, 10, -4 }, { -3718, 10, -4 }, { 5802, 10, -4 }, { 8584, 10, -4 }, { -3566, 10, -4 }, { 2884, 10, -4 }, { -2243, 10, -4 }, { 12526, 10, -4 }, { 11205, 10, -4 }, { 3159, 10, -4 }, { -2932, 10, -4 }, { 19803, 10, -4 }, { -16184, 10, -4 }, { -183, 10, -4 }, { -12026, 10, -4 }, { -1297, 10, -3 }, { -12284, 10, -4 }, { 18261, 10, -4 }, { -1258, 10, -3 }, { -16252, 10, -4 }, { -1964, 10, -4 }, { 13674, 10, -4 }, { -8615, 10, -4 }, { 1641, 10, -3 }, { 17041, 10, -4 }, { 24327, 10, -4 }, { 269, 10, -2 }, { 3999, 10, -4 }, { -8008, 10, -4 }, { -23329, 10, -4 }, { -923, 10, -3 }, { -17858, 10, -4 }, { -18978, 10, -4 }, { 685, 10, -4 }, { -16947, 10, -4 }, { -18085, 10, -4 }, { -17547, 10, -4 }, { -10021, 10, -4 }, { -26011, 10, -4 }, { 15604, 10, -4 }, { 763, 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 "00000E9E00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1877452, 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 { 111718, 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 { "10622 236 18269260408902253767", "11135926 11 17894348912862260458", "117089 54 17979917443285700247", "12144603 126 18410016524177400808", "13782708 43 16271355439615817591", "13811026 1 17967538951862508424", "13947947 19 18342734109681677623", "14394314 77 18408606967735499237", "15001296 14 18340197604543046898", "15064981 113 18056748846576223245", "15183329 4 18343585110249333977", "15276724 80 18040714728121014757", "15328829 1 18336840731193368493", "1577012 14 18410290303083893819", "19304144 158 12396564248505956891", "21772528 278 17603591833236778699", "21781055 127 17631180693681486177", "23516275 137 18196678227263880979", "23522609 53 18194710114714904112", "23559900 14 17489303144400573913", "335507 130 17967817162901821228", "3383291 50 16630234888777241047", "44802255 64 18408321061301475237", "4625314 4 18272650186424420972", "49967989 163 17988937681675101101", "5085150 59 17703498944820621343", "6691757 9 17703801314844453059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 88467, 10, -2 }, { 2857, 10, -2 }, { 444, 10, -2 }, { 226, 10, -2 }, { 1749, 10, -2 }, { 335, 10, -2 }, { -64, 10, -2 }, { -654, 10, -2 }, { 718, 10, -2 }, { -356, 10, -2 }, { 82, 10, -2 }, { 31, 10, -2 }, { 97, 10, -2 }, { -738, 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 { 1736582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 76, 18, 55, 68, 75, 62, 47, 56, 59, 45, 25, 36, 29, 51, 14, 38, 65, 5, 60, 23, 42, 44, 69, 27, 64, 35, 10, 41, 66, 43, 19, 61, 71, 73, 49, 34, 46, 15, 39, 30, 6, 28, 67, 72, 20, 1, 50, 22, 12, 8, 21, 26, 48, 74, 7, 63, 3, 16, 32, 37, 24, 70, 40, 17, 2, 58, 33, 52, 53, 31, 57, 4, 13, 11, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.08", "10 -0.57", "11 -0.57", "12 -0.65", "13 -0.68", "14 -0.57", "15 -0.48", "16 -0.73", "17 -0.55", "18 -0.73", "19 -0.73", "2 -0.08", "20 0.12", "21 0.09", "22 0.08", "23 0.09", "24 0.08", "25 0.08", "26 0.12", "27 0.54", "28 0.09", "29 0.36", "3 -0.08", "30 0.08", "31 0.08", "32 0.09", "33 0.08", "34 0.57", "35 0.3", "36 0.54", "37 0.57", "38 0.54", "39 0.3", "4 -0.08", "40 0.06", "41 0.63", "42 0.28", "43 0.3", "46 0.37", "47 0.37", "5 -0.08", "51 0.37", "57 0.37", "6 -0.08", "63 0.5", "64 0.4", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 15, 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 { "22", "1 1 hydrophobe", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 16 donor", "1 17 donor", "1 18 donor", "1 19 donor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 hydrophobe", "1 6 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 14 41 anion", "6 20 21 22 23 24 25 rings", "6 26 28 30 31 32 33 rings" } } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }