PC-Compounds ::= { { id { id cid 70175686 }, 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, n, n, n, 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, 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, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 14, 17, 19, 11, 13, 42, 10, 17, 43, 14, 15, 45, 19, 22, 52, 20, 55, 56, 28, 31, 12, 13, 36, 12, 14, 37, 38, 39, 40, 41, 16, 19, 44, 18, 46, 47, 20, 21, 48, 49, 50, 51, 23, 24, 25, 28, 26, 53, 27, 54, 29, 57, 30, 58, 30, 59, 60, 31, 32, 61, 33, 34, 62, 35, 63, 35, 64, 65 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 14, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 19, bottom 16, below 44, parity counterclockwise, 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 { { -27004, 10, -4 }, { -77053, 10, -4 }, { 10537, 10, -4 }, { -40428, 10, -4 }, { -71336, 10, -4 }, { -12104, 10, -4 }, { 23291, 10, -4 }, { -102929, 10, -4 }, { 50438, 10, -4 }, { -58652, 10, -4 }, { -35241, 10, -4 }, { -47036, 10, -4 }, { -54777, 10, -4 }, { -24547, 10, -4 }, { -116, 10, -4 }, { 1755, 10, -4 }, { -79624, 10, -4 }, { 5363, 10, -4 }, { 11709, 10, -4 }, { -92231, 10, -4 }, { 8424, 10, -4 }, { 36108, 10, -4 }, { -182, 10, -3 }, { 21501, 10, -4 }, { 46801, 10, -4 }, { 1013, 10, -4 }, { 24335, 10, -4 }, { 38439, 10, -4 }, { 59407, 10, -4 }, { 14091, 10, -4 }, { 60797, 10, -4 }, { 70434, 10, -4 }, { 73321, 10, -4 }, { 82846, 10, -4 }, { 84287, 10, -4 }, { -58984, 10, -4 }, { -31238, 10, -4 }, { -49161, 10, -4 }, { -45554, 10, -4 }, { -56705, 10, -4 }, { -60088, 10, -4 }, { -35843, 10, -4 }, { -74061, 10, -4 }, { -1391, 10, -4 }, { -1131, 10, -3 }, { -7385, 10, -4 }, { 9616, 10, -4 }, { -2825, 10, -4 }, { 14031, 10, -4 }, { -90293, 10, -4 }, { -95136, 10, -4 }, { 22661, 10, -4 }, { -12051, 10, -4 }, { 29562, 10, -4 }, { -100588, 10, -4 }, { -111432, 10, -4 }, { 45371, 10, -4 }, { -6963, 10, -4 }, { 34517, 10, -4 }, { 3095, 10, -3 }, { 16298, 10, -4 }, { 69415, 10, -4 }, { 74713, 10, -4 }, { 91343, 10, -4 }, { 93934, 10, -4 } }, y { { 5138, 10, -4 }, { 15497, 10, -4 }, { 13255, 10, -4 }, { -5709, 10, -4 }, { 11904, 10, -4 }, { 3508, 10, -4 }, { 6932, 10, -4 }, { 2096, 10, -3 }, { 23837, 10, -4 }, { 5583, 10, -4 }, { 7524, 10, -4 }, { 15449, 10, -4 }, { -4077, 10, -4 }, { 5363, 10, -4 }, { 1002, 10, -4 }, { -14021, 10, -4 }, { 16409, 10, -4 }, { -22706, 10, -4 }, { 7827, 10, -4 }, { 22951, 10, -4 }, { -37142, 10, -4 }, { 12042, 10, -4 }, { -46609, 10, -4 }, { -41023, 10, -4 }, { 10494, 10, -4 }, { -59959, 10, -4 }, { -54372, 10, -4 }, { 18733, 10, -4 }, { 15627, 10, -4 }, { -6384, 10, -3 }, { 22322, 10, -4 }, { 14225, 10, -4 }, { 27421, 10, -4 }, { 19422, 10, -4 }, { 26031, 10, -4 }, { 276, 10, -4 }, { 12635, 10, -4 }, { 23894, 10, -4 }, { 19646, 10, -4 }, { 111, 10, -4 }, { -13608, 10, -4 }, { -936, 10, -3 }, { 13739, 10, -4 }, { 5989, 10, -4 }, { 3548, 10, -4 }, { -18039, 10, -4 }, { -15309, 10, -4 }, { -22294, 10, -4 }, { -18409, 10, -4 }, { 33617, 10, -4 }, { 18513, 10, -4 }, { 2261, 10, -4 }, { -43699, 10, -4 }, { -33733, 10, -4 }, { 257, 10, -2 }, { 2542, 10, -3 }, { 5267, 10, -4 }, { -67329, 10, -4 }, { -57394, 10, -4 }, { 20545, 10, -4 }, { -74233, 10, -4 }, { 9071, 10, -4 }, { 32639, 10, -4 }, { 18319, 10, -4 }, { 30119, 10, -4 } }, z { { -1397, 10, -3 }, { -17143, 10, -4 }, { 14041, 10, -4 }, { 11744, 10, -4 }, { 5093, 10, -4 }, { 3843, 10, -4 }, { -4575, 10, -4 }, { -9566, 10, -4 }, { 13998, 10, -4 }, { 2861, 10, -4 }, { 8245, 10, -4 }, { 2669, 10, -4 }, { 13911, 10, -4 }, { -1938, 10, -4 }, { -3829, 10, -4 }, { -6507, 10, -4 }, { -516, 10, -3 }, { 5673, 10, -4 }, { 3085, 10, -4 }, { 107, 10, -4 }, { 2551, 10, -4 }, { -1438, 10, -4 }, { 2573, 10, -4 }, { -358, 10, -4 }, { -10143, 10, -4 }, { -314, 10, -4 }, { -3245, 10, -4 }, { 10404, 10, -4 }, { -6808, 10, -4 }, { -3223, 10, -4 }, { 5531, 10, -4 }, { -15403, 10, -4 }, { 8838, 10, -4 }, { -11842, 10, -4 }, { 294, 10, -4 }, { -6751, 10, -4 }, { 17084, 10, -4 }, { 9362, 10, -4 }, { -7335, 10, -4 }, { 23866, 10, -4 }, { 13105, 10, -4 }, { 20073, 10, -4 }, { 14708, 10, -4 }, { -13532, 10, -4 }, { 13974, 10, -4 }, { -11087, 10, -4 }, { -14059, 10, -4 }, { 12975, 10, -4 }, { 10855, 10, -4 }, { 1609, 10, -4 }, { 9679, 10, -4 }, { -13588, 10, -4 }, { 4803, 10, -4 }, { -43, 10, -3 }, { -18284, 10, -4 }, { -6143, 10, -4 }, { -19584, 10, -4 }, { -303, 10, -4 }, { -5517, 10, -4 }, { 17976, 10, -4 }, { -5474, 10, -4 }, { -24928, 10, -4 }, { 1829, 10, -3 }, { -18509, 10, -4 }, { 3153, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042ECBC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870433, 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 { 76156, 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 { "10050765 1 18051131394219481505", "102385 1 17906172850048518112", "10319688 140 18267303123591368307", "10940486 97 18046354303959350836", "11136131 41 18333167271572801282", "11297750 10 17536028862017050447", "11719270 70 18410008819016179890", "11991303 11 18190747616805369030", "12516196 113 9439410111984001392", "12522641 33 18410296900111462710", "13150687 139 17917720101493312020", "13533116 47 18269269059736046931", "13540713 5 17771072592711557009", "14150023 24 18410009948930324898", "14150023 79 18412261705593825287", "15183329 4 16271933718080787800", "15230672 131 18409452519044107074", "15347591 1 18195529187307337481", "15351339 4 17916872318094225952", "15392192 104 18334294276076126347", "15439362 3 18337391548454957459", "15664458 105 17900828149864301587", "15773216 30 18339924797027319111", "15890870 6 18411702105857754792", "15927050 60 18341896342099541270", "16090146 7 18269577055661648176", "19319366 153 18343861100019875655", "20505436 4 18059849567728169911", "21033648 29 18268697463296976176", "23523766 6 17836646323019140358", "249999 5 18338237055236878098", "3103668 31 17978506761224399607", "3411729 13 18186801352949774786", "4017518 198 18339372937349291486", "4046055 4 17475224082279012998", "4403749 210 18265334100060289409", "4516262 110 18411133611518104197", "59755656 520 18340768251647620494", "6669772 16 18341623607249130246", "6673363 416 17404317205414307950", "6703917 75 18339377343658734596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67279, 10, -2 }, { 2618, 10, -2 }, { 744, 10, -2 }, { 122, 10, -2 }, { 3212, 10, -2 }, { 2188, 10, -2 }, { -8, 10, -2 }, { -4372, 10, -2 }, { -583, 10, -2 }, { -625, 10, -2 }, { -21, 10, -2 }, { -13, 10, -2 }, { -68, 10, -2 }, { 17, 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 { 1437573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 371, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 133, 71, 124, 94, 16, 135, 111, 136, 99, 43, 125, 23, 138, 137, 112, 36, 17, 48, 114, 134, 84, 41, 107, 40, 30, 27, 130, 39, 76, 123, 61, 110, 63, 64, 82, 91, 2, 101, 65, 115, 49, 95, 87, 5, 131, 10, 122, 86, 32, 69, 78, 53, 88, 126, 127, 12, 22, 50, 7, 31, 102, 108, 105, 73, 89, 75, 26, 9, 119, 85, 34, 20, 54, 93, 59, 21, 45, 129, 139, 92, 35, 68, 128, 62, 58, 117, 55, 33, 79, 6, 4, 47, 116, 46, 74, 80, 14, 109, 77, 81, 103, 140, 56, 60, 66, 97, 28, 37, 100, 104, 38, 98, 44, 25, 8, 11, 42, 13, 121, 90, 132, 19, 96, 83, 51, 72, 24, 113, 52, 3, 29, 70, 57, 120, 15, 106, 118, 18, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 0.3", "11 0.33", "13 0.27", "14 0.57", "15 0.36", "17 0.57", "18 0.14", "19 0.57", "2 -0.57", "20 0.33", "21 -0.14", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "3 -0.57", "30 -0.15", "31 0.31", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.9", "42 0.36", "43 0.37", "45 0.37", "5 -0.73", "52 0.37", "53 0.15", "54 0.15", "55 0.36", "56 0.36", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.55", "8 -0.99", "9 -0.62" } }, { 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 { 13, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 acceptor", "5 4 10 11 12 13 rings", "6 21 23 24 26 27 30 rings", "6 29 31 32 33 34 35 rings", "6 9 22 25 28 29 31 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }