PC-Compounds ::= { { id { id cid 51741196 }, 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, 65 }, element { o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 10, 17, 29, 13, 25, 33, 7, 9, 13, 10, 14, 38, 8, 10, 34, 11, 12, 17, 35, 36, 15, 20, 19, 37, 21, 16, 39, 40, 18, 41, 22, 42, 43, 24, 19, 23, 44, 45, 46, 47, 25, 26, 27, 48, 49, 51, 52, 53, 28, 50, 30, 31, 54, 55, 56, 57, 29, 58, 59, 32, 60, 32, 61, 62, 63, 64, 65 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 34, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -1019, 10, -3 }, { 35016, 10, -4 }, { -8718, 10, -4 }, { -33847, 10, -4 }, { 408, 10, -4 }, { -18227, 10, -4 }, { -679, 10, -4 }, { 12811, 10, -4 }, { 11721, 10, -4 }, { -9943, 10, -4 }, { 20412, 10, -4 }, { 17643, 10, -4 }, { -8904, 10, -4 }, { -28179, 10, -4 }, { 32844, 10, -4 }, { -22694, 10, -4 }, { 2372, 10, -3 }, { 37676, 10, -4 }, { 30076, 10, -4 }, { 15441, 10, -4 }, { -20003, 10, -4 }, { -171, 10, -2 }, { 50957, 10, -4 }, { 25894, 10, -4 }, { -32048, 10, -4 }, { -18352, 10, -4 }, { -11166, 10, -4 }, { 39392, 10, -4 }, { 44505, 10, -4 }, { -42443, 10, -4 }, { -28746, 10, -4 }, { -40793, 10, -4 }, { -46485, 10, -4 }, { -5443, 10, -4 }, { 8656, 10, -4 }, { 13872, 10, -4 }, { 12181, 10, -4 }, { -17268, 10, -4 }, { -36411, 10, -4 }, { -32063, 10, -4 }, { 38798, 10, -4 }, { -30679, 10, -4 }, { -14773, 10, -4 }, { 3373, 10, -3 }, { 685, 10, -3 }, { 12675, 10, -4 }, { 23139, 10, -4 }, { -9273, 10, -4 }, { -25058, 10, -4 }, { 1869, 10, -3 }, { 55468, 10, -4 }, { 57958, 10, -4 }, { 49869, 10, -4 }, { -9037, 10, -4 }, { -2921, 10, -4 }, { -7279, 10, -4 }, { -18726, 10, -4 }, { 44726, 10, -4 }, { 54181, 10, -4 }, { -52073, 10, -4 }, { -27463, 10, -4 }, { -4888, 10, -3 }, { -54596, 10, -4 }, { -48393, 10, -4 }, { -46096, 10, -4 } }, y { { -10191, 10, -4 }, { 11418, 10, -4 }, { 32949, 10, -4 }, { 10786, 10, -4 }, { 11604, 10, -4 }, { -17601, 10, -4 }, { -867, 10, -4 }, { -7242, 10, -4 }, { 12833, 10, -4 }, { -10002, 10, -4 }, { -3973, 10, -4 }, { -16514, 10, -4 }, { 22038, 10, -4 }, { -26688, 10, -4 }, { -9972, 10, -4 }, { -40771, 10, -4 }, { 18973, 10, -4 }, { -19243, 10, -4 }, { -22514, 10, -4 }, { 5912, 10, -4 }, { 19778, 10, -4 }, { -46833, 10, -4 }, { -25678, 10, -4 }, { 31069, 10, -4 }, { 14249, 10, -4 }, { 23232, 10, -4 }, { -60617, 10, -4 }, { 30938, 10, -4 }, { 18771, 10, -4 }, { 12173, 10, -4 }, { 21155, 10, -4 }, { 15626, 10, -4 }, { 5203, 10, -4 }, { 74, 10, -3 }, { 19873, 10, -4 }, { 3568, 10, -4 }, { -19391, 10, -4 }, { -16818, 10, -4 }, { -26796, 10, -4 }, { -22893, 10, -4 }, { -7475, 10, -4 }, { -47182, 10, -4 }, { -40501, 10, -4 }, { -29728, 10, -4 }, { 1864, 10, -4 }, { 15371, 10, -4 }, { 8292, 10, -4 }, { -40414, 10, -4 }, { -47586, 10, -4 }, { 39014, 10, -4 }, { -28745, 10, -4 }, { -18734, 10, -4 }, { -34515, 10, -4 }, { 27598, 10, -4 }, { -6011, 10, -3 }, { -64796, 10, -4 }, { -67497, 10, -4 }, { 38729, 10, -4 }, { 1407, 10, -3 }, { 7939, 10, -4 }, { 23852, 10, -4 }, { 14017, 10, -4 }, { 1243, 10, -3 }, { -4231, 10, -4 }, { 2884, 10, -4 } }, z { { 20577, 10, -4 }, { 9939, 10, -4 }, { 1142, 10, -3 }, { 13746, 10, -4 }, { 7513, 10, -4 }, { 68, 10, -4 }, { 35, 10, -3 }, { -2033, 10, -4 }, { 16735, 10, -4 }, { 8286, 10, -4 }, { -13262, 10, -4 }, { 7202, 10, -4 }, { 5736, 10, -4 }, { 5048, 10, -4 }, { -15258, 10, -4 }, { 7094, 10, -4 }, { 10121, 10, -4 }, { -6024, 10, -4 }, { 5206, 10, -4 }, { -23295, 10, -4 }, { -3659, 10, -4 }, { -5796, 10, -4 }, { -8166, 10, -4 }, { 3942, 10, -4 }, { 687, 10, -4 }, { -17072, 10, -4 }, { -333, 10, -3 }, { -313, 10, -4 }, { 3573, 10, -4 }, { -8379, 10, -4 }, { -2614, 10, -3 }, { -21794, 10, -4 }, { 17279, 10, -4 }, { -9347, 10, -4 }, { 24591, 10, -4 }, { 22084, 10, -4 }, { 16117, 10, -4 }, { -10013, 10, -4 }, { -2172, 10, -4 }, { 14556, 10, -4 }, { -24008, 10, -4 }, { 11015, 10, -4 }, { 14683, 10, -4 }, { 12466, 10, -4 }, { -28742, 10, -4 }, { -18575, 10, -4 }, { -30722, 10, -4 }, { -9993, 10, -4 }, { -13297, 10, -4 }, { 2638, 10, -4 }, { 1332, 10, -4 }, { -12936, 10, -4 }, { -14531, 10, -4 }, { -20572, 10, -4 }, { 3854, 10, -4 }, { -12669, 10, -4 }, { 586, 10, -4 }, { -5562, 10, -4 }, { 2599, 10, -4 }, { -5746, 10, -4 }, { -36581, 10, -4 }, { -28863, 10, -4 }, { 15884, 10, -4 }, { 12064, 10, -4 }, { 27974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315820C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897199, 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 { 45672, 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 { "10930396 42 17616488967581749026", "11285246 1 18127687141058861623", "11445158 3 17684130973465219549", "11578080 2 18337967777961837884", "13140716 1 18340499914591168851", "13149001 5 18339640040710788300", "13583140 156 17531800251665034977", "13911987 19 18192998110300085022", "144659 178 16897369209572140606", "17349148 13 17845086273568983728", "20691752 17 18042135416953974099", "20764821 26 18413389851652467106", "20775438 99 17983540200384829423", "21033648 29 18189605060461880284", "21344244 181 18341319042717951959", "22182313 1 18113335293486778173", "23559900 14 18412543181140020770", "3380486 145 18193290795463126873", "469060 322 17826521247203813237", "6669772 16 18266720455099647426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64569, 10, -2 }, { 832, 10, -2 }, { 602, 10, -2 }, { 195, 10, -2 }, { 213, 10, -2 }, { 922, 10, -2 }, { 74, 10, -2 }, { -182, 10, -2 }, { 11, 10, -1 }, { -162, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { -101, 10, -2 }, { 211, 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 { 1373551, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 74, 136, 72, 6, 129, 33, 134, 82, 87, 57, 47, 107, 10, 121, 66, 93, 17, 108, 101, 42, 96, 5, 13, 37, 116, 31, 15, 14, 128, 9, 69, 62, 138, 11, 3, 29, 137, 100, 44, 46, 79, 131, 144, 63, 35, 39, 50, 83, 80, 85, 91, 65, 77, 103, 90, 140, 112, 114, 111, 109, 143, 113, 71, 55, 45, 126, 133, 104, 4, 88, 142, 64, 92, 40, 41, 56, 16, 38, 124, 22, 89, 110, 97, 75, 130, 123, 98, 8, 73, 81, 36, 58, 43, 34, 59, 117, 120, 119, 68, 51, 139, 127, 125, 53, 94, 105, 49, 67, 60, 122, 95, 70, 102, 25, 2, 52, 23, 24, 115, 30, 32, 26, 28, 118, 12, 27, 84, 99, 86, 135, 20, 78, 21, 48, 106, 7, 132, 61, 18, 76, 54, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.15", "13 0.54", "14 0.3", "15 -0.15", "17 -0.04", "18 -0.14", "19 -0.15", "2 -0.28", "20 0.14", "21 0.09", "23 0.14", "24 -0.15", "25 0.08", "26 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "37 0.15", "38 0.37", "4 -0.36", "41 0.15", "44 0.15", "5 -0.66", "50 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.5", "8 -0.14", "9 0.48" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 17 24 28 29 rings", "6 21 25 26 30 31 32 rings", "6 8 11 12 15 18 19 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }