PC-Compounds ::= { { id { id cid 19247 }, 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 { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 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, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 9, 17, 13, 15, 17, 6, 7, 8, 18, 49, 50, 9, 23, 24, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 13, 14, 37, 38, 39, 40, 20, 41, 42, 16, 18, 17, 19, 21, 22, 43, 44, 45, 46, 22, 47, 48 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, 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, 48, 49, 50 }, conformers { { x { { -1606, 10, -4 }, { 1613, 10, -3 }, { 6665, 10, -4 }, { -38421, 10, -4 }, { 41349, 10, -4 }, { -24643, 10, -4 }, { -47336, 10, -4 }, { -42732, 10, -4 }, { -14991, 10, -4 }, { -47316, 10, -4 }, { -56872, 10, -4 }, { 6115, 10, -4 }, { 16564, 10, -4 }, { -7935, 10, -4 }, { 25059, 10, -4 }, { 21553, 10, -4 }, { 8467, 10, -4 }, { 3765, 10, -3 }, { 30635, 10, -4 }, { -18286, 10, -4 }, { 46731, 10, -4 }, { 43224, 10, -4 }, { -22278, 10, -4 }, { -22528, 10, -4 }, { -57536, 10, -4 }, { -44005, 10, -4 }, { -41798, 10, -4 }, { -3638, 10, -3 }, { -16193, 10, -4 }, { -16501, 10, -4 }, { -5342, 10, -3 }, { -51851, 10, -4 }, { -37405, 10, -4 }, { -58964, 10, -4 }, { -64449, 10, -4 }, { -582, 10, -2 }, { 6552, 10, -4 }, { 8449, 10, -4 }, { 26492, 10, -4 }, { 14553, 10, -4 }, { -8405, 10, -4 }, { -10509, 10, -4 }, { 28023, 10, -4 }, { -18402, 10, -4 }, { -28277, 10, -4 }, { -16198, 10, -4 }, { 56575, 10, -4 }, { 50294, 10, -4 }, { 34764, 10, -4 }, { 50486, 10, -4 } }, y { { -10676, 10, -4 }, { 11829, 10, -4 }, { -14663, 10, -4 }, { -11286, 10, -4 }, { 14844, 10, -4 }, { -1009, 10, -3 }, { -14259, 10, -4 }, { 973, 10, -4 }, { -12106, 10, -4 }, { -2963, 10, -4 }, { -41, 10, -3 }, { 31903, 10, -4 }, { 21097, 10, -4 }, { 26032, 10, -4 }, { 1437, 10, -4 }, { -10515, 10, -4 }, { -12183, 10, -4 }, { 281, 10, -3 }, { -21093, 10, -4 }, { 36805, 10, -4 }, { -7769, 10, -4 }, { -1972, 10, -3 }, { -17782, 10, -4 }, { -483, 10, -4 }, { -16484, 10, -4 }, { -23499, 10, -4 }, { 10013, 10, -4 }, { 2701, 10, -4 }, { -22146, 10, -4 }, { -4697, 10, -4 }, { -6013, 10, -4 }, { 6255, 10, -4 }, { -691, 10, -4 }, { 7807, 10, -4 }, { 144, 10, -4 }, { -9762, 10, -4 }, { 39267, 10, -4 }, { 37129, 10, -4 }, { 25704, 10, -4 }, { 15964, 10, -4 }, { 18614, 10, -4 }, { 20894, 10, -4 }, { -30464, 10, -4 }, { 44311, 10, -4 }, { 32388, 10, -4 }, { 41873, 10, -4 }, { -6832, 10, -4 }, { -27957, 10, -4 }, { 22502, 10, -4 }, { 15732, 10, -4 } }, z { { -764, 10, -4 }, { 2987, 10, -4 }, { -21874, 10, -4 }, { 1404, 10, -4 }, { 14804, 10, -4 }, { 5936, 10, -4 }, { 12642, 10, -4 }, { -5359, 10, -4 }, { -5636, 10, -4 }, { 22803, 10, -4 }, { -10742, 10, -4 }, { -5382, 10, -4 }, { -7775, 10, -4 }, { -4375, 10, -4 }, { 2563, 10, -4 }, { -3718, 10, -4 }, { -989, 10, -3 }, { 841, 10, -3 }, { -415, 10, -3 }, { -1556, 10, -4 }, { 7976, 10, -4 }, { 1696, 10, -4 }, { 13417, 10, -4 }, { 10799, 10, -4 }, { 9336, 10, -4 }, { 17547, 10, -4 }, { 759, 10, -4 }, { -14119, 10, -4 }, { -9883, 10, -4 }, { -13547, 10, -4 }, { 31391, 10, -4 }, { 19056, 10, -4 }, { 26824, 10, -4 }, { -17686, 10, -4 }, { -287, 10, -3 }, { -16292, 10, -4 }, { -13486, 10, -4 }, { 3976, 10, -4 }, { -8377, 10, -4 }, { -17253, 10, -4 }, { 3667, 10, -4 }, { -13708, 10, -4 }, { -9, 10, -1 }, { -9522, 10, -4 }, { -91, 10, -3 }, { 792, 10, -3 }, { 12493, 10, -4 }, { 1363, 10, -4 }, { 15336, 10, -4 }, { 19045, 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 "00004B2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 621456, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10688039 33 18187082845386046085", "108634 29 18122341277265339837", "11545043 162 17168146767289066883", "116883 192 18409449154860582220", "12293681 25 16980691862645228646", "12293681 4 18186808005885609002", "12422481 6 18270977734543279697", "12507557 5 18410009974979573715", "12633257 1 18189058762222876443", "13140716 1 17977937218532277168", "13402501 40 18337662015483223333", "13583140 156 18186800314301327435", "13965767 371 17989213645987211738", "14790565 3 17687466084728215300", "14866123 147 17179958540953817394", "15081414 286 18411144670726425752", "17357779 13 18339065008961843653", "20739085 24 18341628013636940914", "21041028 32 18408041814299805244", "22182313 1 17987233323109820886", "23402539 116 18342446033298444311", "3052486 1 18043538217766129844", "3472631 163 15482685563275640795", "350125 39 18342168987007924760", "5283268 108 18409177596926278872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42518, 10, -2 }, { 109, 10, -1 }, { 336, 10, -2 }, { 146, 10, -2 }, { 798, 10, -2 }, { 399, 10, -2 }, { -26, 10, -2 }, { -494, 10, -2 }, { -364, 10, -2 }, { -32, 10, -2 }, { 5, 10, -1 }, { 99, 10, -2 }, { -38, 10, -2 }, { 112, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 848651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2534, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 41, 86, 2, 55, 45, 22, 85, 39, 29, 89, 44, 109, 25, 48, 61, 36, 19, 64, 17, 13, 113, 21, 79, 105, 108, 118, 50, 53, 76, 34, 52, 112, 60, 15, 33, 43, 31, 75, 93, 32, 96, 30, 5, 84, 46, 77, 73, 37, 9, 71, 110, 82, 70, 23, 18, 40, 11, 49, 106, 116, 99, 6, 104, 88, 58, 115, 78, 94, 12, 47, 26, 56, 103, 98, 3, 20, 74, 117, 97, 4, 8, 51, 28, 35, 102, 63, 81, 54, 80, 83, 10, 59, 42, 120, 119, 90, 66, 107, 57, 62, 92, 68, 24, 16, 14, 100, 38, 69, 67, 87, 7, 27, 91, 95, 65, 72, 114, 111, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "13 0.28", "15 0.08", "16 0.09", "17 0.63", "18 0.1", "19 -0.15", "2 -0.36", "21 -0.15", "22 -0.15", "3 -0.57", "4 -0.81", "43 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.9", "50 0.4", "6 0.27", "7 0.27", "8 0.27", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 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 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 15 16 18 19 21 22 rings" } } }, count { heavy-atom 22, 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 1 } } }