PC-Compound ::= { id { id cid 5280417 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 10, 11, 23, 16, 24, 14, 30, 12, 20, 37, 22, 38, 9, 12, 14, 15, 11, 13, 12, 18, 19, 17, 16, 25, 17, 26, 20, 27, 21, 28, 22, 22, 29, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -2067, 10, -4 }, { 11849, 10, -4 }, { -46214, 10, -4 }, { -40232, 10, -4 }, { -15586, 10, -4 }, { 48637, 10, -4 }, { 60617, 10, -4 }, { -20777, 10, -4 }, { -15522, 10, -4 }, { 6678, 10, -4 }, { 2902, 10, -4 }, { -11555, 10, -4 }, { 2081, 10, -3 }, { -34589, 10, -4 }, { -24062, 10, -4 }, { -37859, 10, -4 }, { -43109, 10, -4 }, { 28172, 10, -4 }, { 26834, 10, -4 }, { 41547, 10, -4 }, { 4021, 10, -3 }, { 47566, 10, -4 }, { 15957, 10, -4 }, { -60207, 10, -4 }, { -19995, 10, -4 }, { -53743, 10, -4 }, { 23543, 10, -4 }, { 21227, 10, -4 }, { 4484, 10, -3 }, { -33393, 10, -4 }, { 21257, 10, -4 }, { 7437, 10, -4 }, { 22845, 10, -4 }, { -62831, 10, -4 }, { -65341, 10, -4 }, { -6376, 10, -3 }, { 58131, 10, -4 }, { 63334, 10, -4 } }, y { { 8672, 10, -4 }, { -25404, 10, -4 }, { 25887, 10, -4 }, { -21181, 10, -4 }, { -29764, 10, -4 }, { 8867, 10, -4 }, { 13748, 10, -4 }, { -6784, 10, -4 }, { 6117, 10, -4 }, { -2059, 10, -4 }, { -1497, 10, -3 }, { -18212, 10, -4 }, { 2074, 10, -4 }, { -8785, 10, -4 }, { 17122, 10, -4 }, { 15166, 10, -4 }, { 2237, 10, -4 }, { 3553, 10, -4 }, { 4512, 10, -4 }, { 747, 10, -3 }, { 8425, 10, -4 }, { 9905, 10, -4 }, { -29772, 10, -4 }, { 23177, 10, -4 }, { 27203, 10, -4 }, { 118, 10, -4 }, { 178, 10, -3 }, { 3408, 10, -4 }, { 10311, 10, -4 }, { -28031, 10, -4 }, { -2204, 10, -3 }, { -33394, 10, -4 }, { -38168, 10, -4 }, { 17629, 10, -4 }, { 32832, 10, -4 }, { 18207, 10, -4 }, { 8111, 10, -4 }, { 17665, 10, -4 } }, z { { 1161, 10, -4 }, { 3157, 10, -4 }, { -1648, 10, -4 }, { 167, 10, -4 }, { 1773, 10, -4 }, { -20259, 10, -4 }, { 4334, 10, -4 }, { 692, 10, -4 }, { 546, 10, -4 }, { 184, 10, -3 }, { 2145, 10, -4 }, { 1549, 10, -4 }, { 246, 10, -3 }, { 53, 10, -4 }, { -237, 10, -4 }, { -88, 10, -3 }, { -736, 10, -4 }, { -9298, 10, -4 }, { 14805, 10, -4 }, { -8713, 10, -4 }, { 1539, 10, -3 }, { 3632, 10, -4 }, { -9657, 10, -4 }, { -2278, 10, -4 }, { -349, 10, -4 }, { -1212, 10, -4 }, { -18983, 10, -4 }, { 24055, 10, -4 }, { 25039, 10, -4 }, { 684, 10, -4 }, { -15255, 10, -4 }, { -1552, 10, -3 }, { -8298, 10, -4 }, { -1135, 10, -3 }, { -2848, 10, -4 }, { 6813, 10, -4 }, { -18381, 10, -4 }, { -4122, 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 "005092A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 903238, 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 { 50784, 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 { "10319926 262 18197192915454897536", "10411042 1 17689434214778833675", "10498660 4 18413109450396754400", "10615611 76 17386584572845795380", "10670039 82 18334019393352294084", "1100329 8 17192079557164176568", "11963148 33 18192424393133951003", "12107183 9 18117261568036674074", "12236239 1 17749383815314930448", "12390115 104 18342750589592758561", "12403259 415 18131066090852015280", "12403814 3 17313376834127084645", "12730499 353 18272657809637352363", "12788726 201 17391084998893858330", "13140716 1 17904483257501433459", "13540713 4 18338531733444268387", "13540713 5 18266157475820615499", "14341114 328 17240483619372638992", "14790565 3 18336271218720102397", "15196674 1 18410572864276101075", "1601671 61 18334857203721826164", "16752209 62 18265894833926980890", "17980427 23 17894914065501019428", "18186145 218 17846505858812431706", "18608769 82 18411984698258665987", "20554085 129 17916281914915096104", "20645477 70 16630260160026934060", "20691752 17 17313385573953404811", "21033648 29 17987501762665901960", "21279426 13 18271814480108750782", "21859007 373 17100010929047591853", "22122407 14 15864344774795998639", "22149856 69 18119834443259391593", "22182313 1 18267043729168126823", "22393880 68 18131354098363408310", "23366157 5 18042403521919759290", "23402539 116 18341606057901468900", "23557571 272 18201161060702320596", "23559900 14 18342178813280921382", "23569914 152 16408175050166541885", "25147074 1 18264188271721990491", "2748010 2 18337959974386069039", "2916195 48 18129654326839179864", "3298306 158 18202567267851155214", "335352 9 18266739087116573414", "3472631 163 18335985345802207116", "34934 24 18340480085148857173", "350125 39 18120654634806989472", "469060 322 18265072373759892113", "474 4 17967536739906676329", "495365 180 17774707663376888514", "5104073 3 18263930939130426139", "5265222 85 18196942295955627302", "56616090 163 18339368474102368759", "59682541 52 16916224343260145445", "59755656 215 18268149764919258358", "633830 44 18131342033874152372", "7364860 26 18128251186461077082", "7808743 9 18408040731836307569", "9981440 41 18334577962012227923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45282, 10, -2 }, { 1179, 10, -2 }, { 289, 10, -2 }, { 107, 10, -2 }, { 27, 10, -2 }, { 19, 10, -1 }, { 12, 10, -2 }, { -943, 10, -2 }, { 102, 10, -2 }, { -231, 10, -2 }, { 24, 10, -2 }, { 171, 10, -2 }, { -2, 10, -1 }, { 53, 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 { 1002604, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 242, 10, 0 } } } } }, 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, 10, 5, 12, 7, 3, 2, 6, 9, 11, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.16", "10 0.05", "11 0.09", "12 0.47", "13 0.03", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "37 0.45", "38 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 -0.53", "8 0.09", "9 0.08" } }, { 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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 1 8 9 10 11 12 rings", "6 13 18 19 20 21 22 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 24, 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 57 } }