PC-Compounds ::= { { id { id cid 3421797 }, 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 }, element { o, o, o, o, n, n, n, c, c, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 18, 22, 14, 7, 7, 8, 9, 12, 23, 26, 23, 10, 13, 11, 15, 11, 14, 27, 16, 17, 28, 29, 30, 18, 31, 32, 33, 19, 36, 20, 37, 34, 35, 21, 38, 21, 39, 40, 23, 24, 25, 41, 26, 42, 43 }, order { single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 28169, 10, -4 }, { 6043, 10, -4 }, { 38064, 10, -4 }, { 58153, 10, -4 }, { -31355, 10, -4 }, { 61762, 10, -4 }, { 48747, 10, -4 }, { -20787, 10, -4 }, { -26436, 10, -4 }, { -9192, 10, -4 }, { -12766, 10, -4 }, { -44644, 10, -4 }, { -22753, 10, -4 }, { 3948, 10, -4 }, { -35216, 10, -4 }, { -49965, 10, -4 }, { -52731, 10, -4 }, { 16194, 10, -4 }, { -63372, 10, -4 }, { -66138, 10, -4 }, { -7146, 10, -3 }, { 39713, 10, -4 }, { 50277, 10, -4 }, { 4077, 10, -3 }, { 52432, 10, -4 }, { 62543, 10, -4 }, { -6165, 10, -4 }, { -33153, 10, -4 }, { -17126, 10, -4 }, { -19144, 10, -4 }, { -29372, 10, -4 }, { -40541, 10, -4 }, { -42558, 10, -4 }, { 14667, 10, -4 }, { 16364, 10, -4 }, { -43786, 10, -4 }, { -48726, 10, -4 }, { -67517, 10, -4 }, { -72434, 10, -4 }, { -81899, 10, -4 }, { 32988, 10, -4 }, { 53604, 10, -4 }, { 71846, 10, -4 } }, y { { -1542, 10, -4 }, { -15777, 10, -4 }, { -22362, 10, -4 }, { -24785, 10, -4 }, { 3551, 10, -4 }, { 1886, 10, -4 }, { -17653, 10, -4 }, { -5219, 10, -4 }, { 16434, 10, -4 }, { 211, 10, -3 }, { 15809, 10, -4 }, { 32, 10, -4 }, { -19898, 10, -4 }, { -344, 10, -3 }, { 28288, 10, -4 }, { -1859, 10, -4 }, { -1616, 10, -4 }, { 5797, 10, -4 }, { -5398, 10, -4 }, { -5156, 10, -4 }, { -7048, 10, -4 }, { 4156, 10, -4 }, { -3419, 10, -4 }, { 17949, 10, -4 }, { 23778, 10, -4 }, { 15382, 10, -4 }, { 24352, 10, -4 }, { -23046, 10, -4 }, { -2442, 10, -3 }, { -24237, 10, -4 }, { 37533, 10, -4 }, { 28366, 10, -4 }, { 28531, 10, -4 }, { 1221, 10, -3 }, { 11772, 10, -4 }, { -609, 10, -4 }, { -175, 10, -4 }, { -6869, 10, -4 }, { -644, 10, -3 }, { -9804, 10, -4 }, { 24544, 10, -4 }, { 34551, 10, -4 }, { 19429, 10, -4 } }, z { { 7499, 10, -4 }, { 4854, 10, -4 }, { 3019, 10, -4 }, { -5496, 10, -4 }, { 369, 10, -4 }, { -6624, 10, -4 }, { -1419, 10, -4 }, { 1671, 10, -4 }, { 812, 10, -4 }, { 293, 10, -3 }, { 2385, 10, -4 }, { -1128, 10, -4 }, { 1598, 10, -4 }, { 45, 10, -2 }, { -301, 10, -4 }, { -13883, 10, -4 }, { 10117, 10, -4 }, { 5824, 10, -4 }, { -15391, 10, -4 }, { 8609, 10, -4 }, { -4146, 10, -4 }, { 2711, 10, -4 }, { -1857, 10, -4 }, { 2469, 10, -4 }, { -2366, 10, -4 }, { -6755, 10, -4 }, { 3062, 10, -4 }, { 44, 10, -3 }, { -6641, 10, -4 }, { 10985, 10, -4 }, { 28, 10, -3 }, { -9865, 10, -4 }, { 7816, 10, -4 }, { 14577, 10, -4 }, { -3387, 10, -4 }, { -22742, 10, -4 }, { 20123, 10, -4 }, { -25321, 10, -4 }, { 17364, 10, -4 }, { -5321, 10, -4 }, { 6174, 10, -4 }, { -2627, 10, -4 }, { -10601, 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 "0034366500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955317, 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 { 50886, 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 { "10299344 5 17846219973046680583", "10595046 47 18413109437881098056", "10670039 82 18333449816259553524", "11101153 10 18408888442891531949", "11524674 6 15195564628631691157", "12107183 9 17834679288622220704", "12166972 35 18411704283332424792", "12236239 1 18130790062305136369", "12730499 353 18333736836296928250", "12916748 109 18334014995131702768", "13533116 47 18342457045530858656", "13668630 136 16702028586553953708", "13782708 43 16630233797291084079", "13911987 19 18262501668635739167", "14118638 360 18410294696936041200", "14294032 229 16055224310036316481", "14347332 77 18272367521134705129", "14528608 73 18334855000514002716", "14840074 17 18272647970115145735", "14856354 85 16558753451511258909", "14933364 13 18408608058646142649", "15183329 4 18342457053783325962", "15348495 7 11743544522908538463", "1577012 14 18410015399212454528", "15799311 1 17417821659610240583", "17844677 252 18338242574269613016", "18335252 98 18262806284210665611", "20157964 124 18408886257021437076", "2026 5 17345209800960941958", "21236236 1 18340769252655043057", "21267235 1 18411705356904865699", "220451 1 17917993897237327799", "221357 26 18413387644393075264", "23035841 295 17632859746124669959", "23081809 10 17988926669447266177", "23198884 109 17203334442033357931", "23424782 7 18041284369696338275", "23516275 137 17345219781552859863", "23522609 53 17845117171284871177", "23559900 14 18267017430708703969", "23569914 152 17329115011860688535", "24771750 20 17538295320507164133", "3004659 81 18409730626343945042", "34797466 226 17748831842670248324", "3545911 37 18334577970933964472", "4073 2 18042129907086264650", "4258327 124 16588886705261774486", "4325135 7 18343020003673483101", "497634 4 18410292480643427701", "5104073 3 18339075982445042864", "9996256 80 18272371953772829441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49665, 10, -2 }, { 1965, 10, -2 }, { 235, 10, -2 }, { 96, 10, -2 }, { 199, 10, -2 }, { 25, 10, -2 }, { -18, 10, -2 }, { -165, 10, -2 }, { -434, 10, -2 }, { 265, 10, -2 }, { -7, 10, -2 }, { -11, 10, -1 }, { -6, 10, -2 }, { -21, 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 { 108303, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 40, 112, 101, 2, 100, 64, 128, 59, 46, 142, 103, 20, 123, 3, 134, 136, 97, 35, 69, 135, 131, 34, 115, 21, 44, 125, 31, 16, 119, 82, 11, 38, 9, 36, 67, 43, 49, 86, 110, 75, 116, 133, 55, 71, 106, 62, 63, 74, 52, 104, 30, 15, 23, 7, 76, 50, 45, 109, 132, 53, 111, 61, 77, 80, 129, 57, 47, 117, 25, 89, 102, 32, 108, 121, 54, 70, 60, 10, 137, 92, 93, 96, 124, 83, 41, 33, 99, 27, 81, 122, 68, 114, 51, 138, 78, 140, 4, 58, 28, 65, 139, 95, 107, 42, 88, 127, 120, 17, 126, 105, 22, 85, 84, 98, 6, 39, 91, 79, 13, 73, 113, 24, 48, 26, 72, 94, 8, 19, 12, 66, 90, 5, 130, 56, 143, 37, 141, 14, 87, 29, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 -0.09", "11 -0.15", "12 -0.02", "13 0.18", "14 0.6", "15 0.18", "16 -0.15", "17 -0.15", "18 0.34", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.44", "24 -0.15", "25 -0.15", "26 0.16", "27 0.15", "3 -0.52", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.33", "6 -0.62", "7 0.91", "8 -0.33", "9 -0.33" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 5 8 9 10 11 rings", "6 12 16 17 19 20 21 rings", "6 6 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 2 } } }