PC-Compounds ::= { { id { id cid 25102417 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 12, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 9, 13, 8, 9, 14, 7, 17, 18, 13, 16, 36, 9, 10, 11, 10, 12, 13, 27, 28, 29, 15, 30, 15, 31, 32, 33, 34, 35, 22, 23, 19, 37, 20, 38, 20, 39, 40, 24, 25, 26, 24, 41, 25, 42, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4179, 10, -3 }, { 63, 10, -4 }, { 26173, 10, -4 }, { 4104, 10, -4 }, { -7207, 10, -4 }, { 28361, 10, -4 }, { 14174, 10, -4 }, { 15323, 10, -4 }, { 32573, 10, -4 }, { 18209, 10, -4 }, { 34478, 10, -4 }, { 2029, 10, -3 }, { 1986, 10, -4 }, { 29929, 10, -4 }, { 30442, 10, -4 }, { -20665, 10, -4 }, { -6289, 10, -4 }, { 2997, 10, -4 }, { -14155, 10, -4 }, { -8281, 10, -4 }, { -47195, 10, -4 }, { -28526, 10, -4 }, { -26071, 10, -4 }, { -41789, 10, -4 }, { -39336, 10, -4 }, { -61376, 10, -4 }, { 15333, 10, -4 }, { 16781, 10, -4 }, { 13761, 10, -4 }, { 42388, 10, -4 }, { 17281, 10, -4 }, { 2124, 10, -3 }, { 37815, 10, -4 }, { 33627, 10, -4 }, { 35171, 10, -4 }, { -4098, 10, -4 }, { -7593, 10, -4 }, { 10233, 10, -4 }, { -23161, 10, -4 }, { -11849, 10, -4 }, { -24433, 10, -4 }, { -20612, 10, -4 }, { -47806, 10, -4 }, { -43437, 10, -4 }, { -67551, 10, -4 }, { -65743, 10, -4 }, { -61944, 10, -4 } }, y { { -1089, 10, -3 }, { -26283, 10, -4 }, { -2416, 10, -3 }, { 27454, 10, -4 }, { -17221, 10, -4 }, { 94, 10, -4 }, { 19611, 10, -4 }, { -25005, 10, -4 }, { -12007, 10, -4 }, { 8006, 10, -4 }, { 3788, 10, -4 }, { 23306, 10, -4 }, { -22899, 10, -4 }, { -36711, 10, -4 }, { 15394, 10, -4 }, { -13746, 10, -4 }, { 22851, 10, -4 }, { 41025, 10, -4 }, { 33646, 10, -4 }, { 45144, 10, -4 }, { -6894, 10, -4 }, { -81, 10, -2 }, { -15968, 10, -4 }, { -4673, 10, -4 }, { -12542, 10, -4 }, { -322, 10, -3 }, { -34947, 10, -4 }, { -17709, 10, -4 }, { 5002, 10, -4 }, { -2309, 10, -4 }, { 32151, 10, -4 }, { -41097, 10, -4 }, { -35123, 10, -4 }, { -43571, 10, -4 }, { 18239, 10, -4 }, { -15243, 10, -4 }, { 12377, 10, -4 }, { 46876, 10, -4 }, { 33257, 10, -4 }, { 55324, 10, -4 }, { -6306, 10, -4 }, { -20252, 10, -4 }, { -259, 10, -4 }, { -14289, 10, -4 }, { -4173, 10, -4 }, { -9801, 10, -4 }, { 7111, 10, -4 } }, z { { -14033, 10, -4 }, { -11596, 10, -4 }, { -2788, 10, -4 }, { -306, 10, -3 }, { 8817, 10, -4 }, { 1041, 10, -4 }, { 2266, 10, -4 }, { 6966, 10, -4 }, { -584, 10, -3 }, { -4336, 10, -4 }, { 13021, 10, -4 }, { 14244, 10, -4 }, { 4, 10, -3 }, { -9144, 10, -4 }, { 19622, 10, -4 }, { 6153, 10, -4 }, { -10713, 10, -4 }, { -1495, 10, -4 }, { -14079, 10, -4 }, { -8246, 10, -4 }, { 912, 10, -4 }, { 16199, 10, -4 }, { -6512, 10, -4 }, { 13578, 10, -4 }, { -9132, 10, -4 }, { -1884, 10, -4 }, { 11578, 10, -4 }, { 14966, 10, -4 }, { -13795, 10, -4 }, { 17309, 10, -4 }, { 19795, 10, -4 }, { -14112, 10, -4 }, { -16545, 10, -4 }, { -1468, 10, -4 }, { 28976, 10, -4 }, { 18303, 10, -4 }, { -13101, 10, -4 }, { 4028, 10, -4 }, { -20043, 10, -4 }, { -8924, 10, -4 }, { 26108, 10, -4 }, { -14798, 10, -4 }, { 21479, 10, -4 }, { -19046, 10, -4 }, { 7112, 10, -4 }, { -9473, 10, -4 }, { -5454, 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 "017F085100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83185, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 { "104564 63 18263652757681623678", "10483366 6 18119833523619464716", "10688039 33 18188216398591930423", "108634 29 17763179138004752350", "12156800 1 17613125521970907282", "12403259 327 17241593104157063483", "12553582 1 18335142050110571181", "12633257 1 17823404071598964027", "12788726 201 18187087204793246960", "13075007 39 17751094689820047987", "13402501 40 18408597050460171261", "13965767 371 18054482941429730184", "14289585 56 18271525291217906943", "14363568 33 17901415550950123109", "14790565 3 17252866560091767124", "15003188 8 18196919187813302041", "15081414 286 18409733988691602813", "151778 21 17757570911860242009", "15210252 30 17968670413921025436", "15420108 30 17910939568304410320", "17093844 170 18409722989011482088", "17138139 8 17474350636413157093", "17357779 13 18408885109584693637", "19311894 1 17040939013636244332", "19930381 70 17903918100208634535", "20567600 299 18267861877583118545", "20739085 24 18193268818058002464", "20764821 26 18263921038650994613", "20775438 99 17618460378659671101", "20905425 154 18193835946813655558", "21641784 216 17971502653137437278", "21860390 5 18339926042488103479", "22749437 52 17983012550946565203", "3014063 31 18336824178763560013", "3052486 1 17969493832065800632", "4409770 3 17332257398322444122", "474 4 18268428117259903747", "508706 21 17822567215044876885", "5283268 108 18335138678634908585", "5939293 188 18191020316615085680", "6443956 14 18408323311089059885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 845, 10, -2 }, { 538, 10, -2 }, { 151, 10, -2 }, { 1029, 10, -2 }, { 453, 10, -2 }, { -38, 10, -2 }, { -439, 10, -2 }, { -82, 10, -2 }, { -243, 10, -2 }, { 203, 10, -2 }, { -37, 10, -2 }, { 23, 10, -2 }, { 184, 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 { 1097733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 157, 237, 138, 265, 242, 174, 125, 13, 190, 216, 44, 100, 95, 255, 165, 182, 79, 233, 99, 215, 16, 189, 194, 6, 239, 140, 63, 104, 66, 56, 181, 218, 18, 15, 240, 58, 148, 97, 82, 43, 231, 259, 129, 93, 208, 204, 252, 159, 245, 77, 230, 158, 80, 166, 224, 264, 196, 102, 162, 131, 55, 127, 87, 150, 8, 179, 180, 257, 227, 145, 235, 103, 53, 109, 260, 26, 143, 23, 254, 88, 169, 3, 173, 108, 96, 64, 228, 133, 70, 266, 136, 178, 187, 170, 119, 141, 84, 261, 160, 78, 67, 168, 101, 156, 246, 175, 253, 22, 47, 221, 137, 232, 75, 105, 155, 234, 258, 49, 199, 38, 68, 263, 52, 262, 110, 142, 212, 213, 51, 144, 40, 42, 111, 121, 206, 222, 116, 71, 249, 176, 171, 192, 186, 223, 247, 256, 14, 139, 201, 214, 54, 185, 209, 83, 28, 32, 177, 4, 112, 238, 10, 34, 225, 191, 152, 202, 151, 184, 183, 226, 98, 250, 21, 172, 146, 2, 92, 219, 197, 89, 244, 134, 35, 9, 220, 243, 251, 241, 210, 17, 91, 48, 203, 188, 50, 117, 198, 167, 236, 113, 74, 85, 132, 118, 72, 94, 124, 130, 90, 60, 164, 59, 45, 161, 207, 229, 115, 19, 193, 200, 7, 248, 11, 76, 69, 30, 5, 37, 114, 195, 217, 31, 81, 147, 36, 61, 107, 163, 120, 123, 57, 46, 12, 211, 153, 135, 41, 62, 154, 126, 65, 25, 205, 128, 20, 33, 24, 73, 86, 29, 149, 39, 122, 27, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.57", "14 0.3", "15 -0.15", "16 0.12", "17 -0.3", "18 -0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "29 0.15", "3 -0.66", "30 0.15", "31 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 0.09", "7 -0.02", "8 0.36", "9 0.54" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 donor", "5 4 17 18 19 20 rings", "6 16 21 22 23 24 25 rings", "6 6 7 10 11 12 15 rings" } } }, count { heavy-atom 26, 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 2 } } }