PC-Compound ::= { id { id cid 8908 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10 }, aid2 { 7, 9, 9, 4, 5, 11, 12, 6, 13, 14, 7, 15, 16, 8, 17, 18, 19, 20, 21, 22, 23, 10, 24, 25, 26 }, order { 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 } }, 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 }, conformers { { x { { 20788, 10, -4 }, { 35204, 10, -4 }, { -156, 10, -2 }, { -28715, 10, -4 }, { -316, 10, -3 }, { -41165, 10, -4 }, { 9613, 10, -4 }, { -53896, 10, -4 }, { 3308, 10, -3 }, { 43851, 10, -4 }, { -15353, 10, -4 }, { -15401, 10, -4 }, { -2892, 10, -3 }, { -28962, 10, -4 }, { -3149, 10, -4 }, { -3298, 10, -4 }, { -40886, 10, -4 }, { -41292, 10, -4 }, { 9994, 10, -4 }, { 9928, 10, -4 }, { -6268, 10, -3 }, { -54614, 10, -4 }, { -54202, 10, -4 }, { 43068, 10, -4 }, { 43011, 10, -4 }, { 53633, 10, -4 } }, y { { 5207, 10, -4 }, { -12843, 10, -4 }, { -4146, 10, -4 }, { 3756, 10, -4 }, { 4724, 10, -4 }, { -5119, 10, -4 }, { -3568, 10, -4 }, { 3158, 10, -4 }, { -795, 10, -4 }, { 9626, 10, -4 }, { -10818, 10, -4 }, { -10556, 10, -4 }, { 10577, 10, -4 }, { 10015, 10, -4 }, { 11307, 10, -4 }, { 11361, 10, -4 }, { -12216, 10, -4 }, { -10987, 10, -4 }, { -10032, 10, -4 }, { -9804, 10, -4 }, { -3364, 10, -4 }, { 10187, 10, -4 }, { 887, 10, -3 }, { 15677, 10, -4 }, { 15903, 10, -4 }, { 4735, 10, -4 } }, z { { 57, 10, -4 }, { -236, 10, -4 }, { 218, 10, -4 }, { 47, 10, -4 }, { 134, 10, -4 }, { 379, 10, -4 }, { -21, 10, -4 }, { -54, 10, -3 }, { -67, 10, -4 }, { 29, 10, -4 }, { -8488, 10, -4 }, { 912, 10, -3 }, { 8637, 10, -4 }, { -8961, 10, -4 }, { 8911, 10, -4 }, { -8601, 10, -4 }, { -7969, 10, -4 }, { 9635, 10, -4 }, { 8827, 10, -4 }, { -9034, 10, -4 }, { -26, 10, -3 }, { 7822, 10, -4 }, { -9873, 10, -4 }, { 9096, 10, -4 }, { -8878, 10, -4 }, { -63, 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 "000022CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 16226, 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 { 15223, 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 { "11062470 55 18411700997512884673", "14123238 8 17917711314195848037", "14325111 11 18410856551339998826", "15242433 33 18342739632455920558", "17834072 33 18201154459627685141", "17834076 25 18344147007587283076", "18342897 14 18201721760388440433", "190213 19 17821731636866133217", "20279233 1 17748832920939044338", "20645477 70 18340206289415877654", "20719005 15 18410855455849018755", "22485316 2 18410853278548746887", "23402539 116 18131062732625322509", "23402655 69 18342737412200317669", "366044 4 18333449855003598755", "42788 4 18410292514870673389", "449060 50 18334857255382408796", "522135 26 18341895182246400198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 1116, 10, -2 }, { 95, 10, -2 }, { 6, 10, -1 }, { 482, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -94, 10, -2 }, { -11, 10, -2 }, { -66, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { -1, 10, -2 }, { 3, 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 { 348502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1257, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 142, 202, 6, 16, 20, 96, 89, 178, 74, 104, 99, 168, 3, 201, 40, 144, 143, 189, 185, 29, 192, 113, 181, 145, 90, 204, 115, 117, 167, 130, 200, 25, 67, 170, 2, 47, 80, 69, 4, 36, 187, 84, 82, 184, 205, 26, 71, 166, 134, 155, 78, 199, 88, 64, 196, 51, 105, 45, 19, 136, 38, 27, 208, 14, 63, 169, 125, 92, 81, 34, 180, 210, 18, 171, 179, 85, 195, 52, 148, 188, 183, 43, 5, 79, 120, 50, 97, 49, 116, 174, 62, 163, 176, 102, 182, 112, 162, 76, 190, 141, 160, 93, 23, 37, 7, 33, 21, 209, 177, 122, 61, 193, 39, 57, 24, 207, 30, 87, 121, 161, 203, 138, 10, 137, 172, 58, 28, 95, 191, 53, 111, 165, 77, 156, 114, 164, 98, 133, 68, 128, 17, 35, 127, 54, 12, 194, 149, 147, 154, 103, 110, 159, 175, 9, 11, 206, 100, 118, 66, 60, 157, 129, 72, 135, 119, 106, 70, 48, 83, 158, 197, 198, 32, 126, 173, 107, 59, 15, 31, 139, 123, 41, 44, 65, 140, 13, 152, 94, 131, 153, 109, 151, 108, 22, 75, 150, 55, 46, 186, 8, 132, 91, 146, 86, 124, 56, 73, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 -0.43", "10 0.06", "2 -0.57", "7 0.28", "9 0.66" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 2 acceptor", "1 8 hydrophobe", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 10, 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 } }