PC-Compounds ::= { { id { id cid 70596996 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 9, 30, 11, 31, 14, 32, 16, 33, 6, 7, 24, 8, 17, 18, 9, 19, 20, 10, 21, 22, 11, 23, 12, 13, 25, 26, 14, 27, 15, 28, 16, 16, 29 }, order { 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, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 11, below 23, parity any, 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 }, conformers { { x { { 54096, 10, -4 }, { 63002, 10, -4 }, { -41766, 10, -4 }, { -55409, 10, -4 }, { 21989, 10, -4 }, { 8163, 10, -4 }, { 312, 10, -2 }, { -1509, 10, -4 }, { 45825, 10, -4 }, { -15872, 10, -4 }, { 49338, 10, -4 }, { -22312, 10, -4 }, { -22716, 10, -4 }, { -35595, 10, -4 }, { -35998, 10, -4 }, { -42438, 10, -4 }, { 6538, 10, -4 }, { 603, 10, -3 }, { 29432, 10, -4 }, { 29527, 10, -4 }, { 438, 10, -4 }, { 105, 10, -4 }, { 48208, 10, -4 }, { 23501, 10, -4 }, { 43244, 10, -4 }, { 48144, 10, -4 }, { -16954, 10, -4 }, { -17799, 10, -4 }, { -4121, 10, -3 }, { 63348, 10, -4 }, { 6497, 10, -3 }, { -35503, 10, -4 }, { -58498, 10, -4 } }, y { { -544, 10, -3 }, { 8728, 10, -4 }, { 21004, 10, -4 }, { -3204, 10, -4 }, { -3091, 10, -4 }, { -3329, 10, -4 }, { -4825, 10, -4 }, { -1398, 10, -4 }, { -4025, 10, -4 }, { -1845, 10, -4 }, { 9136, 10, -4 }, { 9891, 10, -4 }, { -13995, 10, -4 }, { 9476, 10, -4 }, { -14409, 10, -4 }, { -2674, 10, -4 }, { 4635, 10, -4 }, { -12872, 10, -4 }, { 2861, 10, -4 }, { -14484, 10, -4 }, { 8174, 10, -4 }, { -9142, 10, -4 }, { -12438, 10, -4 }, { -10438, 10, -4 }, { 1081, 10, -3 }, { 17578, 10, -4 }, { 19351, 10, -4 }, { -23207, 10, -4 }, { -23943, 10, -4 }, { -4907, 10, -4 }, { 17234, 10, -4 }, { 28394, 10, -4 }, { -12417, 10, -4 } }, z { { -14606, 10, -4 }, { 7882, 10, -4 }, { -5768, 10, -4 }, { -6384, 10, -4 }, { 3688, 10, -4 }, { -891, 10, -4 }, { -7462, 10, -4 }, { 10792, 10, -4 }, { -3021, 10, -4 }, { 622, 10, -3 }, { 3883, 10, -4 }, { 2299, 10, -4 }, { 5902, 10, -4 }, { -1941, 10, -4 }, { 1664, 10, -4 }, { -2258, 10, -4 }, { -8265, 10, -4 }, { -5877, 10, -4 }, { -15102, 10, -4 }, { -124, 10, -2 }, { 15808, 10, -4 }, { 18409, 10, -4 }, { 3601, 10, -4 }, { 10592, 10, -4 }, { 1281, 10, -3 }, { -2988, 10, -4 }, { 2531, 10, -4 }, { 8913, 10, -4 }, { 1461, 10, -4 }, { -11655, 10, -4 }, { 12165, 10, -4 }, { -4898, 10, -4 }, { -5944, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435398400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 255264, 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 { 45684, 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 { "10014705 185 18333733502785218657", "10680689 15 18335713744659436491", "10912923 1 16443352009251894658", "11046707 91 12823289079232648859", "11128504 68 14476960125559761896", "11287383 113 18202001053685080618", "11401426 45 17968094239631092418", "114248 4 18201719556848470050", "12236239 1 17022618680532138643", "13288520 33 11239996767894659465", "13760787 5 16271932601668235594", "14123238 8 15410898470277549762", "14251718 22 18201998850008278450", "17870717 6 18343032072837676399", "1813 80 14548747226293303048", "19489759 90 18333168375346441554", "200 152 16271928198846806963", "20300324 65 18410012130915876257", "20645477 56 18334300829668874297", "20645477 70 17489596619573600398", "20871999 31 18410570665859195065", "23035841 295 11815902262404644204", "23402539 116 17967809483146601174", "23557571 272 18412271609667090701", "23559900 14 18341323500418933025", "2838139 119 15213563608388441679", "300161 21 18113611279194130122", "34797466 226 18202289134290038948", "351380 180 18334574659667199040", "351380 3 14117516536611998871", "42 15 8790886285274468594", "441001 317 18408602552218487993", "5283173 99 18340204085844505656", "542803 24 17022906748431185598", "573450 72 17967806150510332378", "9971528 1 17748829597161884406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30081, 10, -2 }, { 1423, 10, -2 }, { 137, 10, -2 }, { 96, 10, -2 }, { 153, 10, -1 }, { 32, 10, -2 }, { -5, 10, -2 }, { 216, 10, -2 }, { -241, 10, -2 }, { -145, 10, -2 }, { -3, 10, -2 }, { 65, 10, -2 }, { -6, 10, -2 }, { 103, 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 { 605167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 141, 88, 9, 92, 164, 37, 137, 165, 28, 4, 160, 94, 82, 81, 171, 2, 74, 66, 42, 18, 39, 69, 48, 21, 32, 52, 86, 106, 113, 91, 68, 79, 60, 40, 61, 93, 3, 158, 139, 152, 153, 174, 114, 17, 54, 5, 14, 101, 111, 125, 8, 99, 117, 136, 11, 145, 46, 143, 177, 72, 157, 85, 12, 97, 96, 64, 118, 73, 30, 58, 179, 26, 19, 75, 119, 78, 16, 112, 116, 175, 20, 25, 95, 102, 122, 7, 89, 13, 170, 134, 41, 186, 150, 10, 15, 124, 154, 151, 148, 144, 127, 47, 44, 29, 135, 56, 31, 131, 49, 108, 105, 24, 181, 129, 22, 115, 90, 23, 183, 142, 33, 176, 77, 103, 104, 80, 67, 6, 62, 155, 27, 149, 121, 128, 161, 110, 107, 147, 83, 159, 34, 59, 120, 109, 55, 57, 140, 123, 187, 166, 169, 185, 178, 168, 76, 146, 53, 43, 156, 63, 138, 38, 51, 87, 130, 184, 84, 36, 132, 172, 182, 126, 133, 71, 163, 173, 100, 180, 167, 35, 162, 70, 45, 98, 50, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.14", "11 0.28", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.08", "2 -0.68", "24 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.4", "31 0.4", "32 0.45", "33 0.45", "4 -0.53", "5 -0.9", "6 0.27", "7 0.27", "8 0.14", "9 0.28" } }, { 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }