PC-Compounds ::= { { id { id cid 65986 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 25, 28, 15, 25, 26, 24, 27, 28, 28, 31, 71, 8, 9, 16, 34, 10, 17, 35, 12, 14, 21, 11, 13, 36, 15, 20, 22, 13, 37, 38, 39, 40, 18, 24, 41, 19, 42, 18, 43, 44, 19, 45, 46, 47, 48, 49, 50, 23, 51, 52, 53, 54, 55, 56, 57, 58, 25, 59, 60, 61, 62, 63, 29, 30, 64, 65, 66, 67, 68, 69, 70, 32, 33, 72, 73, 74, 75, 76, 77, 78 }, order { double, 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, 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, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 12, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 20, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 24, bottom 18, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 11, bottom 19, below 42, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 27964, 10, -4 }, { -80337, 10, -4 }, { 5646, 10, -3 }, { -60157, 10, -4 }, { 43284, 10, -4 }, { 44307, 10, -4 }, { -1727, 10, -4 }, { -16465, 10, -4 }, { 5552, 10, -4 }, { -23727, 10, -4 }, { -39093, 10, -4 }, { -1262, 10, -4 }, { -16334, 10, -4 }, { 19747, 10, -4 }, { -45392, 10, -4 }, { 7544, 10, -4 }, { -23228, 10, -4 }, { 2164, 10, -3 }, { -38171, 10, -4 }, { -46217, 10, -4 }, { 5583, 10, -4 }, { -41434, 10, -4 }, { -61241, 10, -4 }, { 30566, 10, -4 }, { -68076, 10, -4 }, { -66833, 10, -4 }, { 51352, 10, -4 }, { 48549, 10, -4 }, { 64273, 10, -4 }, { 54181, 10, -4 }, { 48891, 10, -4 }, { 61747, 10, -4 }, { 38054, 10, -4 }, { -1579, 10, -4 }, { -17082, 10, -4 }, { -22994, 10, -4 }, { 5, 10, -4 }, { 335, 10, -3 }, { -17693, 10, -4 }, { -20641, 10, -4 }, { 19878, 10, -4 }, { -43878, 10, -4 }, { 6089, 10, -4 }, { 593, 10, -3 }, { -18556, 10, -4 }, { -21786, 10, -4 }, { 27532, 10, -4 }, { 26035, 10, -4 }, { -42246, 10, -4 }, { -39775, 10, -4 }, { -44146, 10, -4 }, { -42432, 10, -4 }, { 11641, 10, -4 }, { 9474, 10, -4 }, { -4445, 10, -4 }, { -35668, 10, -4 }, { -38672, 10, -4 }, { -51922, 10, -4 }, { -65896, 10, -4 }, { -6364, 10, -3 }, { -63524, 10, -4 }, { -6436, 10, -3 }, { -77702, 10, -4 }, { 45741, 10, -4 }, { 70011, 10, -4 }, { 70696, 10, -4 }, { 62143, 10, -4 }, { 4505, 10, -3 }, { 581, 10, -2 }, { 61677, 10, -4 }, { 39576, 10, -4 }, { 51034, 10, -4 }, { 65423, 10, -4 }, { 60194, 10, -4 }, { 69614, 10, -4 }, { 28922, 10, -4 }, { 41357, 10, -4 }, { 35424, 10, -4 } }, y { { -22252, 10, -4 }, { 2556, 10, -4 }, { 7538, 10, -4 }, { 692, 10, -3 }, { -8841, 10, -4 }, { 13482, 10, -4 }, { 4479, 10, -4 }, { 167, 10, -3 }, { -7711, 10, -4 }, { -2234, 10, -4 }, { -4814, 10, -4 }, { -11074, 10, -4 }, { -13666, 10, -4 }, { -1754, 10, -4 }, { 7824, 10, -4 }, { 8877, 10, -4 }, { 13752, 10, -4 }, { 6393, 10, -4 }, { 11546, 10, -4 }, { -6383, 10, -4 }, { -20227, 10, -4 }, { -17479, 10, -4 }, { -7933, 10, -4 }, { -11909, 10, -4 }, { 1239, 10, -4 }, { 14965, 10, -4 }, { -20392, 10, -4 }, { 4335, 10, -4 }, { -20942, 10, -4 }, { -19903, 10, -4 }, { 27186, 10, -4 }, { 2837, 10, -3 }, { 36383, 10, -4 }, { 12654, 10, -4 }, { -6578, 10, -4 }, { 6532, 10, -4 }, { -2775, 10, -4 }, { -19838, 10, -4 }, { -23155, 10, -4 }, { -15033, 10, -4 }, { 5048, 10, -4 }, { 16292, 10, -4 }, { 19397, 10, -4 }, { 291, 10, -3 }, { 1591, 10, -3 }, { 22662, 10, -4 }, { 133, 10, -3 }, { 16215, 10, -4 }, { 20841, 10, -4 }, { 3813, 10, -4 }, { 239, 10, -3 }, { -15073, 10, -4 }, { -18783, 10, -4 }, { -29062, 10, -4 }, { -22988, 10, -4 }, { -1738, 10, -3 }, { -26549, 10, -4 }, { -18624, 10, -4 }, { -6346, 10, -4 }, { -18204, 10, -4 }, { 11735, 10, -4 }, { 25497, 10, -4 }, { 13861, 10, -4 }, { -2961, 10, -3 }, { -2992, 10, -3 }, { -12268, 10, -4 }, { -2124, 10, -3 }, { -17885, 10, -4 }, { -29577, 10, -4 }, { -12437, 10, -4 }, { 9979, 10, -4 }, { 30233, 10, -4 }, { 38684, 10, -4 }, { 25277, 10, -4 }, { 21996, 10, -4 }, { 35674, 10, -4 }, { 46822, 10, -4 }, { 33721, 10, -4 } }, z { { 10848, 10, -4 }, { 6145, 10, -4 }, { -11386, 10, -4 }, { -4588, 10, -4 }, { -805, 10, -4 }, { 7183, 10, -4 }, { -4715, 10, -4 }, { -7835, 10, -4 }, { 135, 10, -3 }, { 5409, 10, -4 }, { 3171, 10, -4 }, { 14682, 10, -4 }, { 12876, 10, -4 }, { 264, 10, -3 }, { -3433, 10, -4 }, { -15996, 10, -4 }, { -14366, 10, -4 }, { -10329, 10, -4 }, { -16527, 10, -4 }, { 16768, 10, -4 }, { -7814, 10, -4 }, { -5429, 10, -4 }, { 15356, 10, -4 }, { 4634, 10, -4 }, { 5428, 10, -4 }, { -14796, 10, -4 }, { -49, 10, -2 }, { -2479, 10, -4 }, { 3145, 10, -4 }, { -19863, 10, -4 }, { 7351, 10, -4 }, { 15434, 10, -4 }, { 12839, 10, -4 }, { 2693, 10, -4 }, { -14995, 10, -4 }, { 12043, 10, -4 }, { 21757, 10, -4 }, { 19374, 10, -4 }, { 7589, 10, -4 }, { 22852, 10, -4 }, { 11248, 10, -4 }, { 3437, 10, -4 }, { -1866, 10, -3 }, { -25046, 10, -4 }, { -24046, 10, -4 }, { -8122, 10, -4 }, { -18048, 10, -4 }, { -848, 10, -3 }, { -20667, 10, -4 }, { -24132, 10, -4 }, { 23042, 10, -4 }, { 22262, 10, -4 }, { -16821, 10, -4 }, { -2657, 10, -4 }, { -11177, 10, -4 }, { -14712, 10, -4 }, { 52, 10, -4 }, { -835, 10, -3 }, { 25158, 10, -4 }, { 12347, 10, -4 }, { -24701, 10, -4 }, { -13175, 10, -4 }, { -14371, 10, -4 }, { -2959, 10, -4 }, { 607, 10, -4 }, { 1291, 10, -4 }, { 13887, 10, -4 }, { -25567, 10, -4 }, { -23215, 10, -4 }, { -22619, 10, -4 }, { 15444, 10, -4 }, { -2963, 10, -4 }, { 15456, 10, -4 }, { 25831, 10, -4 }, { 11255, 10, -4 }, { 6834, 10, -4 }, { 12748, 10, -4 }, { 23138, 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 "000101C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1177762, 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 { 50837, 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 17821726191027573640", "10165383 225 18262243330896051076", "10319926 262 17458347472519895089", "10554248 39 17418095403466295133", "11578080 2 18198903815112704192", "12236239 1 18201720665435634391", "12403259 415 18333729117644604533", "12596602 18 18201723985387332363", "12616971 3 17418372489218374868", "12838862 33 17385991889983549229", "13533116 47 18412267216469252670", "13782708 43 18335703823237931962", "13811026 1 18260542316479972993", "13878862 14 18270666641493337140", "14856354 85 17561083610020850887", "15131766 46 17701528739235844432", "15183329 4 17775291555585440350", "15419008 47 18260548892476479988", "1577012 14 16702303472992998065", "15840311 113 18342178877758275645", "17844677 252 18271528606716283092", "18608769 82 17748834024687896427", "19377110 9 14129054803196978221", "20157964 124 18130787876108779736", "20511986 3 18337662096871115807", "21033648 29 18041277750629222792", "21130935 74 18410016541985063331", "21267235 1 17458638804900081123", "21792934 111 17894899703156670360", "22122407 14 17988937681907489865", "22149856 69 18041295292014456329", "23081809 10 16559033791988777795", "23522609 53 17025747800420232629", "23559900 14 18041000660808937596", "23569914 2 17688256418782491293", "24771293 8 18117271661226000796", "249057 25 16988570073705282491", "249057 3 18202003222981649702", "2747138 104 17822020830621963225", "3004659 81 16371016203837369095", "3178227 256 18410853227684717098", "335352 9 17530687581512536479", "3383291 50 17313672654843405363", "3411729 13 18338512054188591240", "34797466 226 18202284697145567647", "350125 39 17458350715140874597", "3882209 13 16961545474166095907", "397830 11 18337113491987046907", "4073 2 18262801903243835962", "4093350 32 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"2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 7, 4, 8, 6, 5, 9, 3, 10 } } } } }, 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 -0.57", "14 0.06", "15 0.3", "2 -0.57", "23 0.06", "24 0.57", "25 0.57", "26 0.3", "27 0.3", "28 0.69", "3 -0.57", "31 0.3", "4 -0.66", "5 -0.42", "6 -0.73", "71 0.37" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 27 29 30 hydrophobe", "3 31 32 33 hydrophobe", "5 7 9 14 16 18 rings", "6 4 11 15 20 23 25 rings", "6 7 8 9 10 12 13 rings", "6 8 10 11 15 17 19 rings" } } }, count { heavy-atom 33, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }