PC-Compounds ::= { { id { id cid 59068572 }, 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 }, element { f, 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, 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, 2, 2, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 4, 9, 14, 8, 13, 31, 5, 11, 12, 25, 13, 25, 10, 15, 30, 11, 12, 18, 19, 17, 16, 16, 20, 32, 33, 34, 35, 36, 37, 21, 22, 23, 38, 24, 39, 40, 41, 42, 27, 43, 28, 44, 26, 45, 26, 46, 47, 48, 29, 49, 29, 50 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 15, bottom 10, below 30, 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 }, conformers { { x { { 6954, 10, -4 }, { 36031, 10, -4 }, { -20471, 10, -4 }, { 4784, 10, -3 }, { 45395, 10, -4 }, { 9096, 10, -4 }, { -13945, 10, -4 }, { -34138, 10, -4 }, { 25721, 10, -4 }, { -41014, 10, -4 }, { 31895, 10, -4 }, { 11877, 10, -4 }, { -10458, 10, -4 }, { 3555, 10, -3 }, { -40953, 10, -4 }, { 2416, 10, -4 }, { 2546, 10, -3 }, { -51178, 10, -4 }, { -37187, 10, -4 }, { 39868, 10, -4 }, { 17971, 10, -4 }, { 26694, 10, -4 }, { -57515, 10, -4 }, { -43524, 10, -4 }, { -3821, 10, -4 }, { -53688, 10, -4 }, { 11721, 10, -4 }, { 20444, 10, -4 }, { 12957, 10, -4 }, { -34611, 10, -4 }, { -18093, 10, -4 }, { 42233, 10, -4 }, { 25462, 10, -4 }, { -40942, 10, -4 }, { -51382, 10, -4 }, { -35806, 10, -4 }, { 4933, 10, -4 }, { -54262, 10, -4 }, { -29453, 10, -4 }, { 50151, 10, -4 }, { 39372, 10, -4 }, { 33412, 10, -4 }, { 16935, 10, -4 }, { 32479, 10, -4 }, { -65433, 10, -4 }, { -40577, 10, -4 }, { -6336, 10, -4 }, { -58629, 10, -4 }, { 5899, 10, -4 }, { 21399, 10, -4 } }, y { { 52754, 10, -4 }, { -1802, 10, -3 }, { -9948, 10, -4 }, { -11739, 10, -4 }, { 1319, 10, -4 }, { -2033, 10, -3 }, { -20913, 10, -4 }, { -13774, 10, -4 }, { -9187, 10, -4 }, { -481, 10, -3 }, { 305, 10, -3 }, { -12989, 10, -4 }, { -13552, 10, -4 }, { -32438, 10, -4 }, { -13709, 10, -4 }, { -9266, 10, -4 }, { 15875, 10, -4 }, { -9902, 10, -4 }, { 855, 10, -3 }, { -38096, 10, -4 }, { 19448, 10, -4 }, { 24759, 10, -4 }, { -1635, 10, -4 }, { 16817, 10, -4 }, { -23901, 10, -4 }, { 11723, 10, -4 }, { 31905, 10, -4 }, { 37218, 10, -4 }, { 4079, 10, -3 }, { -2414, 10, -3 }, { -2637, 10, -4 }, { -36008, 10, -4 }, { -35793, 10, -4 }, { -3686, 10, -4 }, { -1697, 10, -3 }, { -2042, 10, -3 }, { -3396, 10, -4 }, { -20288, 10, -4 }, { 12907, 10, -4 }, { -352, 10, -2 }, { -49027, 10, -4 }, { -34499, 10, -4 }, { 12702, 10, -4 }, { 22126, 10, -4 }, { -5599, 10, -4 }, { 27232, 10, -4 }, { -29805, 10, -4 }, { 18163, 10, -4 }, { 34695, 10, -4 }, { 44137, 10, -4 } }, z { { -109, 10, -3 }, { 1308, 10, -4 }, { 15158, 10, -4 }, { 249, 10, -3 }, { 2329, 10, -4 }, { -11982, 10, -4 }, { -4944, 10, -4 }, { 13673, 10, -4 }, { 366, 10, -4 }, { 36, 10, -2 }, { 1033, 10, -4 }, { -1009, 10, -4 }, { 5812, 10, -4 }, { 1145, 10, -4 }, { 2734, 10, -3 }, { 8322, 10, -4 }, { 485, 10, -4 }, { -4482, 10, -4 }, { 2404, 10, -4 }, { -12297, 10, -4 }, { -10728, 10, -4 }, { 11167, 10, -4 }, { -1376, 10, -3 }, { -6872, 10, -4 }, { -13308, 10, -4 }, { -14955, 10, -4 }, { -11261, 10, -4 }, { 10635, 10, -4 }, { -578, 10, -4 }, { 10061, 10, -4 }, { 21785, 10, -4 }, { 9067, 10, -4 }, { 3716, 10, -4 }, { 31783, 10, -4 }, { 26554, 10, -4 }, { 34305, 10, -4 }, { 17082, 10, -4 }, { -3636, 10, -4 }, { 8664, 10, -4 }, { -14708, 10, -4 }, { -12135, 10, -4 }, { -20376, 10, -4 }, { -19195, 10, -4 }, { 19991, 10, -4 }, { -20049, 10, -4 }, { -7775, 10, -4 }, { -22032, 10, -4 }, { -22171, 10, -4 }, { -19993, 10, -4 }, { 18951, 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 "0385509C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785158, 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 { 35659, 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 { "11421498 54 12540684895527418710", "11456790 92 17969782982798078841", "11513181 2 17416704444237708884", "11545043 162 17386014987394930347", "12156800 1 17541910136760583584", "12166972 35 18131347492946299723", "12342043 65 17680182743617222707", "12422481 6 18120348077781148328", "12645989 146 18341326674347595655", "12788726 201 17685212777079919754", "13134695 92 18410016511513629334", "13402501 40 18260822662302713693", "13583140 156 18261398879336564627", "14251764 38 18335139821687306365", "14347329 18 16444179799742041685", "14790565 3 17830740121018684012", "150020 26 18262529211438354513", "15003188 100 18336253618428569407", "15081414 286 18339093648204478824", "15420108 30 17910930738263099986", "16994733 274 16081664391173105884", "17349148 13 17346321457796218103", "17980427 23 17917439665951356235", "18335252 114 18267007377071057013", "20567600 299 18343019978199552377", "21033648 144 18196377137360633923", "21033648 29 17967529116740698243", "21033650 10 15337744684110207762", "21133410 127 17607799814576275837", "21475661 188 18042113409821331641", "21860390 5 18413394236887754646", "23559900 14 18335415768888009499", "328310 1195 18410002235342797167", "4015057 19 18409161113485375027", "5081480 168 17486249705476673423", "508706 21 17749379357123319613", "5252454 2 17693958674898382553", "57124632 79 18124592248039963336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55965, 10, -2 }, { 1112, 10, -2 }, { 53, 10, -1 }, { 157, 10, -2 }, { 1154, 10, -2 }, { 522, 10, -2 }, { -54, 10, -2 }, { -321, 10, -2 }, { 137, 10, -2 }, { -666, 10, -2 }, { 72, 10, -2 }, { 183, 10, -2 }, { -43, 10, -2 }, { 215, 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 { 1222967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 201, 20, 228, 226, 118, 219, 221, 145, 227, 49, 120, 99, 190, 63, 224, 234, 129, 24, 204, 187, 7, 220, 84, 108, 177, 232, 142, 138, 83, 113, 162, 185, 164, 183, 207, 67, 230, 29, 38, 208, 90, 112, 214, 158, 148, 143, 103, 189, 160, 104, 176, 5, 68, 70, 39, 140, 184, 60, 73, 157, 205, 116, 44, 110, 134, 12, 211, 159, 51, 167, 43, 233, 57, 202, 34, 215, 146, 137, 182, 25, 141, 225, 33, 115, 119, 231, 74, 81, 166, 150, 125, 175, 180, 106, 181, 170, 144, 127, 178, 102, 64, 97, 82, 169, 199, 172, 55, 19, 216, 2, 91, 105, 100, 171, 152, 41, 155, 13, 168, 98, 188, 173, 89, 131, 76, 78, 23, 18, 147, 210, 130, 111, 16, 28, 217, 93, 163, 229, 135, 192, 32, 191, 48, 109, 72, 59, 26, 154, 194, 62, 21, 79, 71, 92, 87, 47, 206, 94, 124, 36, 151, 209, 96, 186, 31, 66, 197, 75, 27, 30, 50, 136, 35, 198, 14, 101, 156, 77, 95, 58, 218, 114, 37, 88, 40, 4, 80, 54, 128, 149, 161, 235, 122, 56, 126, 222, 153, 107, 10, 52, 65, 133, 121, 69, 85, 195, 45, 123, 139, 22, 174, 117, 179, 236, 17, 132, 223, 42, 9, 53, 203, 3, 196, 86, 165, 212, 200, 8, 213, 61, 193, 46, 6, 15, 11 } } } } }, 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 -0.19", "10 -0.14", "11 0.17", "12 0.36", "13 0.41", "14 0.26", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 0.31", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.47", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.87", "31 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.42", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "6 -0.62", "7 -0.62", "8 0.51", "9 -0.2" } }, { 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 { "7", "1 3 donor", "3 3 7 13 cation", "3 6 7 25 cation", "5 2 4 5 9 11 rings", "6 10 18 19 23 24 26 rings", "6 17 21 22 27 28 29 rings", "6 6 7 12 13 16 25 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }