PC-Compounds ::= { { id { id cid 61253 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 12, 14, 14, 18, 40, 19, 41, 20, 42, 7, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 15, 16, 17, 19, 38, 18, 39, 20, 20 }, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double } }, 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 }, conformers { { x { { -3068, 10, -4 }, { -13826, 10, -4 }, { -38413, 10, -4 }, { -60681, 10, -4 }, { -6129, 10, -3 }, { 45387, 10, -4 }, { 59564, 10, -4 }, { 34444, 10, -4 }, { 70494, 10, -4 }, { 20532, 10, -4 }, { 84383, 10, -4 }, { 9567, 10, -4 }, { 95269, 10, -4 }, { -13988, 10, -4 }, { -2651, 10, -3 }, { -37754, 10, -4 }, { -26517, 10, -4 }, { -38285, 10, -4 }, { -49522, 10, -4 }, { -49786, 10, -4 }, { 44235, 10, -4 }, { 44076, 10, -4 }, { 61056, 10, -4 }, { 60536, 10, -4 }, { 35579, 10, -4 }, { 35608, 10, -4 }, { 68808, 10, -4 }, { 69902, 10, -4 }, { 19245, 10, -4 }, { 19372, 10, -4 }, { 86218, 10, -4 }, { 8492, 10, -3 }, { 10438, 10, -4 }, { 10421, 10, -4 }, { 95213, 10, -4 }, { 93904, 10, -4 }, { 105111, 10, -4 }, { -37521, 10, -4 }, { -1766, 10, -3 }, { -29586, 10, -4 }, { -58624, 10, -4 }, { -59588, 10, -4 } }, y { { -5308, 10, -4 }, { -25117, 10, -4 }, { 28574, 10, -4 }, { -10954, 10, -4 }, { 16086, 10, -4 }, { 2958, 10, -4 }, { -2754, 10, -4 }, { -7543, 10, -4 }, { 7588, 10, -4 }, { -1357, 10, -4 }, { 1194, 10, -4 }, { -11634, 10, -4 }, { 11336, 10, -4 }, { -13231, 10, -4 }, { -5467, 10, -4 }, { -11949, 10, -4 }, { 799, 10, -3 }, { 15284, 10, -4 }, { -4655, 10, -4 }, { 8961, 10, -4 }, { 10927, 10, -4 }, { 762, 10, -3 }, { -7037, 10, -4 }, { -11014, 10, -4 }, { -12092, 10, -4 }, { -15556, 10, -4 }, { 12125, 10, -4 }, { 15641, 10, -4 }, { 306, 10, -3 }, { 6912, 10, -4 }, { -3142, 10, -4 }, { -6987, 10, -4 }, { -15724, 10, -4 }, { -19812, 10, -4 }, { 19515, 10, -4 }, { 15605, 10, -4 }, { 6558, 10, -4 }, { -22549, 10, -4 }, { 12991, 10, -4 }, { 31219, 10, -4 }, { -20335, 10, -4 }, { 25313, 10, -4 } }, z { { 1473, 10, -4 }, { 6148, 10, -4 }, { 5853, 10, -4 }, { -9498, 10, -4 }, { -3533, 10, -4 }, { -24, 10, -3 }, { 713, 10, -4 }, { 1809, 10, -4 }, { -2064, 10, -4 }, { 526, 10, -4 }, { -1695, 10, -4 }, { 2955, 10, -4 }, { -4822, 10, -4 }, { 3347, 10, -4 }, { 1511, 10, -4 }, { -3171, 10, -4 }, { 4564, 10, -4 }, { 286, 10, -3 }, { -4876, 10, -4 }, { -1861, 10, -4 }, { 7211, 10, -4 }, { -10086, 10, -4 }, { 10702, 10, -4 }, { -6445, 10, -4 }, { 11723, 10, -4 }, { -5585, 10, -4 }, { -11906, 10, -4 }, { 5355, 10, -4 }, { -9435, 10, -4 }, { 7644, 10, -4 }, { 8204, 10, -4 }, { -8973, 10, -4 }, { 13091, 10, -4 }, { -4297, 10, -4 }, { 2452, 10, -4 }, { -14809, 10, -4 }, { -4487, 10, -4 }, { -5546, 10, -4 }, { 8383, 10, -4 }, { 8964, 10, -4 }, { -11039, 10, -4 }, { -954, 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 "0000EF4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310333, 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 { 40618, 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 { "10066227 49 17346326939102754318", "10087517 78 18335983090833541788", "10411042 1 17978229688969020835", "10595046 47 18340483374466461299", "106641 1 17312829277594798121", "10670039 82 18410289199008728256", "10730089 173 18342457036503230057", "11315181 36 18040999574208448794", "11719270 70 17917992742820209574", "12091667 2 18411983580828846450", "125118 31 18335703906229719708", "13288520 33 10159696893594917619", "13668630 136 15626226836198777694", "14251764 18 18260263054202717186", "14251764 46 18040433308450792494", "14556957 393 15554178059718426296", "14729087 3 18408321095254933676", "15183329 4 18412544297942216376", "15348495 7 12757445980944736420", "15461852 350 18130790105223278102", "155225 1 18261109643738844461", "155225 5 18197500619481490400", "15716309 27 9799692602259192130", "1577012 14 18334288738945695586", "17093844 174 13767924632849121343", "17780758 139 11241968174873735583", "18336668 15 18040439892657289613", "18643901 69 16486964146926739479", "19489759 90 18344146998918214306", "195137 175 18187373155975524572", "20281389 69 17894909612363601460", "21150785 3 17274823575975614398", "21315763 28 18412543237074750838", "22224240 67 14923943475297805728", "23035841 295 9871750200291361550", "23198884 109 18411138030654089290", "23402539 116 18413382138423953687", "23559900 14 18201711881641900145", "33532 11 10951782863639380084", "351380 3 11600003241142187108", "4073 2 18113905979182858322", "5758199 1 17676487255508727874", "59567204 34 18411419492482686569", "59682541 35 10809349953885993700", "6328613 192 18187933928180190052", "636775 72 18411136953187724888", "9953998 17 11169910598020847606", "999808 66 12319446740838725949" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 2443, 10, -2 }, { 192, 10, -2 }, { 73, 10, -2 }, { 5694, 10, -2 }, { 49, 10, -2 }, { -3, 10, -2 }, { 991, 10, -2 }, { -515, 10, -2 }, { -304, 10, -2 }, { 3, 10, -1 }, { -29, 10, -2 }, { -2, 10, -2 }, { -81, 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 { 769168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2247, 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, 68, 2, 29, 434, 655, 11, 395, 18, 314, 411, 25, 165, 107, 462, 437, 340, 345, 330, 36, 14, 6, 413, 218, 76, 355, 69, 367, 317, 92, 67, 57, 595, 15, 248, 238, 493, 456, 360, 234, 3, 27, 190, 283, 100, 551, 225, 72, 588, 240, 41, 113, 12, 193, 332, 419, 13, 130, 546, 568, 16, 448, 30, 4, 356, 560, 387, 198, 51, 626, 9, 589, 143, 127, 610, 327, 415, 54, 17, 284, 230, 83, 498, 571, 603, 513, 226, 181, 487, 214, 185, 155, 659, 544 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "12 0.28", "14 0.63", "15 0.09", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.57", "20 0.08", "3 -0.53", "38 0.15", "39 0.15", "4 -0.53", "40 0.45", "41 0.45", "42 0.45", "5 -0.53" } }, { 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 { 9, 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 { "8", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "3 6 8 10 hydrophobe", "3 7 9 11 hydrophobe", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 14 } } }