PC-Compounds ::= { { id { id cid 58734785 }, 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 }, element { s, f, o, o, o, 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, 1, 1, 1, 2, 3, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 3, 4, 5, 21, 19, 52, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 20, 46, 47, 48, 22, 23, 49, 22, 23, 50, 51 }, order { single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54761, 10, -4 }, { 38791, 10, -4 }, { 43702, 10, -4 }, { 58432, 10, -4 }, { 64918, 10, -4 }, { -36047, 10, -4 }, { -22287, 10, -4 }, { -46379, 10, -4 }, { -1179, 10, -3 }, { -60303, 10, -4 }, { 1753, 10, -4 }, { -70576, 10, -4 }, { 11642, 10, -4 }, { -84667, 10, -4 }, { 25169, 10, -4 }, { -94832, 10, -4 }, { 32565, 10, -4 }, { -108631, 10, -4 }, { 39055, 10, -4 }, { 329, 10, -2 }, { 46217, 10, -4 }, { 4588, 10, -3 }, { 39728, 10, -4 }, { -34976, 10, -4 }, { -39752, 10, -4 }, { -18359, 10, -4 }, { -23554, 10, -4 }, { -4292, 10, -3 }, { -47089, 10, -4 }, { -10195, 10, -4 }, { -15926, 10, -4 }, { -59627, 10, -4 }, { -63796, 10, -4 }, { 159, 10, -4 }, { 5935, 10, -4 }, { -70938, 10, -4 }, { -67248, 10, -4 }, { 13066, 10, -4 }, { 7337, 10, -4 }, { -84273, 10, -4 }, { -88039, 10, -4 }, { 31486, 10, -4 }, { 23697, 10, -4 }, { -95419, 10, -4 }, { -9156, 10, -3 }, { -108428, 10, -4 }, { -112313, 10, -4 }, { -115755, 10, -4 }, { 27856, 10, -4 }, { 50793, 10, -4 }, { 39793, 10, -4 }, { 47013, 10, -4 } }, y { { 23865, 10, -4 }, { -21728, 10, -4 }, { 3416, 10, -3 }, { 29023, 10, -4 }, { 21458, 10, -4 }, { -9331, 10, -4 }, { -8645, 10, -4 }, { 46, 10, -4 }, { -18504, 10, -4 }, { -1297, 10, -4 }, { -18278, 10, -4 }, { 8244, 10, -4 }, { -28729, 10, -4 }, { 6563, 10, -4 }, { -28226, 10, -4 }, { 16289, 10, -4 }, { -15229, 10, -4 }, { 14323, 10, -4 }, { -12682, 10, -4 }, { -575, 10, -3 }, { 8817, 10, -4 }, { -659, 10, -4 }, { 6272, 10, -4 }, { -6962, 10, -4 }, { -1964, 10, -3 }, { 155, 10, -3 }, { -10414, 10, -4 }, { 10406, 10, -4 }, { -2038, 10, -4 }, { -16537, 10, -4 }, { -28646, 10, -4 }, { 619, 10, -4 }, { -11628, 10, -4 }, { -19915, 10, -4 }, { -821, 10, -3 }, { 6621, 10, -4 }, { 18582, 10, -4 }, { -27289, 10, -4 }, { -3873, 10, -3 }, { 7986, 10, -4 }, { -3733, 10, -4 }, { -36457, 10, -4 }, { -30082, 10, -4 }, { 14831, 10, -4 }, { 26607, 10, -4 }, { 16024, 10, -4 }, { 4176, 10, -4 }, { 21363, 10, -4 }, { -7588, 10, -4 }, { 1128, 10, -4 }, { 13536, 10, -4 }, { 43256, 10, -4 } }, z { { -1146, 10, -4 }, { -17093, 10, -4 }, { -7393, 10, -4 }, { 11963, 10, -4 }, { -11277, 10, -4 }, { -3623, 10, -4 }, { 3086, 10, -4 }, { 2668, 10, -4 }, { -2191, 10, -4 }, { -361, 10, -3 }, { 4968, 10, -4 }, { 2568, 10, -4 }, { -298, 10, -4 }, { -319, 10, -3 }, { 6918, 10, -4 }, { 2797, 10, -4 }, { 4877, 10, -4 }, { -3293, 10, -4 }, { -7207, 10, -4 }, { 15106, 10, -4 }, { 1173, 10, -4 }, { -9058, 10, -4 }, { 13255, 10, -4 }, { -14278, 10, -4 }, { -3035, 10, -4 }, { 2079, 10, -4 }, { 13843, 10, -4 }, { 1661, 10, -4 }, { 13414, 10, -4 }, { -12868, 10, -4 }, { -1505, 10, -4 }, { -14389, 10, -4 }, { -2423, 10, -4 }, { 15697, 10, -4 }, { 3872, 10, -4 }, { 13412, 10, -4 }, { 1023, 10, -4 }, { -11078, 10, -4 }, { 1023, 10, -4 }, { -14062, 10, -4 }, { -1466, 10, -4 }, { 3337, 10, -4 }, { 17634, 10, -4 }, { 13644, 10, -4 }, { 1074, 10, -4 }, { -14105, 10, -4 }, { -1475, 10, -4 }, { 112, 10, -3 }, { 24555, 10, -4 }, { -18579, 10, -4 }, { 21332, 10, -4 }, { -9264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038038C100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 182223, 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 { 30503, 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 { "10066227 49 9727629511006321989", "11135609 127 18059567018946084224", "11211813 74 18410009898145149901", "125118 31 18264488396021388481", "12539765 74 17916589731617907639", "13944108 23 18412825819863809248", "14142895 15 18411979179473701383", "14216079 64 9727632809234841027", "14251757 52 18407758132316435985", "14428016 248 18059579050167981969", "14537116 161 17274818035283407497", "14565420 104 18040994025464774107", "14617042 71 18409732842790253849", "15152005 1 11565382398981842828", "15183329 4 16056885728198987403", "155225 6 18117001180875178340", "15840311 113 18409732833761904823", "16087824 20 18335703867242847876", "1754908 1 16660656116602479465", "19301679 30 11025786583866748307", "2026 5 10303825263437673045", "20621476 38 9223231854208583491", "20721686 124 18201442446277198662", "20771845 140 14345794929590799281", "20771845 171 17346038866665906319", "20812841 46 18113893824382848874", "21026386 69 17459466655473740221", "21362267 2 18335406947843595357", "270888 7 18337670948919674938", "33532 11 9367338242160167945", "3472631 163 18341051908072546574", "34797466 226 18201441333732091863", "406291 66 9367078752256486421", "4073 2 18333733525284020195", "444735 82 18336827503553881445", "445580 126 18410847772569303658", "5047190 47 18201714111432410897", "54076057 255 18060132142216300427", "54583773 228 18341324584011493991", "5718773 13 10087657982838807036", "59521506 201 17630026399050330112", "59682541 35 17749115483528891913", "59682541 52 16845583006551325662", "60111433 81 18197776806852474716", "6438161 24 10087638191776972807", "6898599 12 18201152273938575911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4523, 10, -1 }, { 2889, 10, -2 }, { 348, 10, -2 }, { 112, 10, -2 }, { 9252, 10, -2 }, { 98, 10, -2 }, { -3, 10, -2 }, { 2674, 10, -2 }, { 225, 10, -2 }, { -713, 10, -2 }, { 18, 10, -2 }, { -181, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 875468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 53, 62, 70, 18, 68, 31, 11, 41, 30, 1, 65, 52, 42, 57, 61, 55, 40, 51, 50, 71, 58, 20, 12, 33, 46, 37, 34, 63, 66, 36, 54, 74, 64, 45, 60, 22, 6, 29, 35, 69, 23, 16, 44, 73, 25, 48, 56, 7, 72, 32, 59, 38, 8, 15, 47, 13, 49, 21, 19, 10, 43, 3, 26, 14, 76, 75, 4, 27, 9, 17, 24, 39, 67, 5, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.49", "15 0.14", "17 -0.14", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "3 -0.68", "4 -0.65", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.5" } }, { 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 { "6", "1 18 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 1 3 4 5 anion", "6 17 19 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } } }