PC-Compounds ::= { { id { id cid 24762014 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 18, 37, 19, 38, 22, 23, 24, 8, 16, 33, 9, 17, 34, 24, 35, 24, 36, 12, 14, 16, 13, 15, 17, 18, 25, 19, 26, 20, 27, 21, 28, 29, 30, 22, 23, 22, 31, 23, 32 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 14, right 16, rtop 6, rbottom 29, parity same, type planar }, planar { left 11, ltop 13, lbottom 15, right 17, rtop 7, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { 6709, 10, -3 }, { -67092, 10, -4 }, { 82176, 10, -4 }, { -82187, 10, -4 }, { 3, 10, -4 }, { 23678, 10, -4 }, { -23674, 10, -4 }, { 11451, 10, -4 }, { -11451, 10, -4 }, { 44908, 10, -4 }, { -44905, 10, -4 }, { 49991, 10, -4 }, { -49991, 10, -4 }, { 53229, 10, -4 }, { -53225, 10, -4 }, { 32677, 10, -4 }, { -32675, 10, -4 }, { 62238, 10, -4 }, { -6224, 10, -3 }, { 65512, 10, -4 }, { -65512, 10, -4 }, { 70933, 10, -4 }, { -70935, 10, -4 }, { 2, 10, -4 }, { 43923, 10, -4 }, { -43921, 10, -4 }, { 49399, 10, -4 }, { -49393, 10, -4 }, { 28914, 10, -4 }, { -2891, 10, -3 }, { 71788, 10, -4 }, { -7179, 10, -3 }, { 25782, 10, -4 }, { -25779, 10, -4 }, { 11469, 10, -4 }, { -11471, 10, -4 }, { 76053, 10, -4 }, { -76056, 10, -4 } }, y { { 23673, 10, -4 }, { 23672, 10, -4 }, { 3066, 10, -4 }, { 306, 10, -3 }, { 9497, 10, -4 }, { -703, 10, -4 }, { -7, 10, -2 }, { -5243, 10, -4 }, { -5242, 10, -4 }, { -5976, 10, -4 }, { -5974, 10, -4 }, { 7604, 10, -4 }, { 7606, 10, -4 }, { -16255, 10, -4 }, { -16253, 10, -4 }, { -8982, 10, -4 }, { -8979, 10, -4 }, { 10823, 10, -4 }, { 10823, 10, -4 }, { -13414, 10, -4 }, { -13413, 10, -4 }, { 401, 10, -4 }, { 4, 10, -2 }, { 506, 10, -4 }, { 15403, 10, -4 }, { 15404, 10, -4 }, { -26379, 10, -4 }, { -26376, 10, -4 }, { -19146, 10, -4 }, { -19144, 10, -4 }, { -21008, 10, -4 }, { -21008, 10, -4 }, { 9035, 10, -4 }, { 9037, 10, -4 }, { -12453, 10, -4 }, { -12452, 10, -4 }, { 23721, 10, -4 }, { 23719, 10, -4 } }, z { { 1353, 10, -4 }, { 1351, 10, -4 }, { 12794, 10, -4 }, { 12769, 10, -4 }, { -1605, 10, -4 }, { -11078, 10, -4 }, { -1107, 10, -3 }, { -15362, 10, -4 }, { -15357, 10, -4 }, { -799, 10, -4 }, { -787, 10, -4 }, { -1964, 10, -4 }, { -1958, 10, -4 }, { 5237, 10, -4 }, { 5249, 10, -4 }, { -5242, 10, -4 }, { -5233, 10, -4 }, { 244, 10, -3 }, { 2438, 10, -4 }, { 9749, 10, -4 }, { 9753, 10, -4 }, { 8671, 10, -4 }, { 8668, 10, -4 }, { -10015, 10, -4 }, { -6433, 10, -4 }, { -6426, 10, -4 }, { 6088, 10, -4 }, { 6105, 10, -4 }, { -4329, 10, -4 }, { -432, 10, -3 }, { 14264, 10, -4 }, { 14267, 10, -4 }, { -12827, 10, -4 }, { -12817, 10, -4 }, { -22489, 10, -4 }, { -22484, 10, -4 }, { 5138, 10, -4 }, { 5134, 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 "0179D69E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564275, 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 { 58962, 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 { "10 15 18273497879481163343", "10066227 49 10665212749270357976", "10299344 5 17748550341971264934", "11135609 127 11239698809615001178", "11297750 10 17483981297488886526", "11386260 185 10375864213281110514", "11524674 6 15719398339213794425", "11991303 11 7997675481388800841", "12166972 35 7997962492451690110", "125118 31 18201722825382392560", "12596602 18 18408886234861013139", "13177829 20 18408604794238778630", "13403585 85 18413111641705521765", "13668630 136 12468632807980357602", "13673619 4 14707208824950891071", "13685833 64 15574715802673905262", "13885169 127 16588299463484952119", "14251764 18 18272650173248790815", "14849402 71 18188778386642301436", "15183329 4 9511468826992322638", "15348495 7 18338517542376008635", "15419008 91 16298930069805057092", "15716309 27 17313106367188476759", "17093844 174 18259983761259283941", "1818759 1 15068342289717647770", "190975 80 18114179786930268878", "2026 5 13767919122633324681", "20281389 69 16343705404487400543", "21130935 74 18259985967928949978", "21150785 3 10447925079291969062", "221357 26 10879996861368024898", "22224240 67 18411418423267867231", "22288116 15 12823001042000091261", "22956985 138 14348010351321372064", "23035841 295 14634591575547213767", "23576562 1 12390925970116483587", "246663 6 14490475279121856275", "312425 54 18040435481762273299", "3383291 50 16225771835048205307", "3663271 9 18408040723251582922", "504843 32 16630237087315174735", "5104073 3 18116143386111903148", "59682541 52 10159703504171818524", "636775 72 17917155980164579049", "68570916 9 18263083386636115510", "9953998 17 18333733520777269803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44464, 10, -2 }, { 2852, 10, -2 }, { 169, 10, -2 }, { 12, 10, -1 }, { 1, 10, -2 }, { 44, 10, -2 }, { 17, 10, -2 }, { 348, 10, -2 }, { -1421, 10, -2 }, { 0, 10, 0 }, { -33, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 941611, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2452, 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, 130, 96, 125, 81, 4, 13, 119, 139, 138, 102, 9, 134, 142, 67, 63, 92, 116, 93, 147, 141, 90, 107, 16, 118, 104, 2, 11, 68, 95, 76, 3, 30, 137, 140, 120, 10, 103, 77, 7, 79, 80, 83, 57, 121, 126, 5, 42, 127, 97, 105, 6, 88, 99, 78, 122, 132, 87, 61, 8, 33, 109, 21, 117, 135, 129, 38, 56, 82, 58, 48, 74, 66, 124, 34, 100, 20, 89, 37, 86, 59, 143, 112, 51, 106, 29, 72, 44, 123, 40, 70, 113, 54, 91, 84, 35, 145, 27, 60, 36, 52, 25, 69, 101, 114, 39, 73, 32, 75, 28, 146, 136, 133, 71, 43, 26, 19, 45, 65, 108, 128, 64, 98, 55, 53, 31, 110, 111, 94, 46, 50, 49, 47, 144, 15, 85, 115, 18, 14, 62, 23, 22, 12, 24, 131, 41, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.53", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.05", "17 -0.05", "18 0.09", "19 0.09", "2 -0.53", "20 -0.14", "21 -0.14", "22 0.54", "23 0.54", "24 0.69", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.37", "36 0.37", "37 0.45", "38 0.45", "4 -0.57", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 6, 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 { "11", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 10 12 14 18 20 22 rings", "6 11 13 15 19 21 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 450 } } }