PC-Compounds ::= { { id { id cid 69275227 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 8, 12, 9, 19, 39, 19, 6, 7, 20, 21, 9, 22, 23, 13, 24, 25, 11, 19, 26, 10, 14, 15, 18, 27, 28, 16, 17, 29, 30, 31, 16, 32, 17, 33, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 11, bottom 19, below 26, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 2612, 10, -3 }, { -31842, 10, -4 }, { 53113, 10, -4 }, { 45928, 10, -4 }, { -53069, 10, -4 }, { -38764, 10, -4 }, { -63124, 10, -4 }, { 34769, 10, -4 }, { -28551, 10, -4 }, { -14092, 10, -4 }, { 41267, 10, -4 }, { 12934, 10, -4 }, { -77311, 10, -4 }, { -10175, 10, -4 }, { -4494, 10, -4 }, { 3337, 10, -4 }, { 9019, 10, -4 }, { 50024, 10, -4 }, { 44911, 10, -4 }, { -55534, 10, -4 }, { -53821, 10, -4 }, { -38025, 10, -4 }, { -3646, 10, -3 }, { -60589, 10, -4 }, { -62629, 10, -4 }, { 29135, 10, -4 }, { 33388, 10, -4 }, { 47328, 10, -4 }, { -80285, 10, -4 }, { -78214, 10, -4 }, { -84338, 10, -4 }, { -17286, 10, -4 }, { -7299, 10, -4 }, { 6338, 10, -4 }, { 16366, 10, -4 }, { 54066, 10, -4 }, { 44303, 10, -4 }, { 58481, 10, -4 }, { 59846, 10, -4 } }, y { { -5123, 10, -4 }, { 18871, 10, -4 }, { 11352, 10, -4 }, { 12803, 10, -4 }, { 999, 10, -4 }, { -3967, 10, -4 }, { -10482, 10, -4 }, { -2323, 10, -4 }, { 7253, 10, -4 }, { 3984, 10, -4 }, { -1533, 10, -3 }, { -2135, 10, -4 }, { -5645, 10, -4 }, { -915, 10, -3 }, { 14058, 10, -4 }, { -1221, 10, -3 }, { 10999, 10, -4 }, { -2203, 10, -3 }, { 8078, 10, -4 }, { 8605, 10, -4 }, { 5881, 10, -4 }, { -841, 10, -3 }, { -11541, 10, -4 }, { -18172, 10, -4 }, { -15193, 10, -4 }, { 1947, 10, -4 }, { -22415, 10, -4 }, { -1347, 10, -3 }, { 1848, 10, -4 }, { -1187, 10, -4 }, { -14013, 10, -4 }, { -17303, 10, -4 }, { 24365, 10, -4 }, { -22457, 10, -4 }, { 18973, 10, -4 }, { -31418, 10, -4 }, { -24361, 10, -4 }, { -15679, 10, -4 }, { 17977, 10, -4 } }, z { { -6056, 10, -4 }, { 278, 10, -3 }, { 10988, 10, -4 }, { -10544, 10, -4 }, { 1558, 10, -4 }, { -618, 10, -4 }, { 774, 10, -4 }, { 4941, 10, -4 }, { 499, 10, -4 }, { -1246, 10, -4 }, { 9693, 10, -4 }, { -4479, 10, -4 }, { 3314, 10, -4 }, { -3844, 10, -4 }, { -266, 10, -4 }, { -546, 10, -3 }, { -1882, 10, -4 }, { -839, 10, -4 }, { 687, 10, -4 }, { -5956, 10, -4 }, { 11356, 10, -4 }, { -10607, 10, -4 }, { 6959, 10, -4 }, { 8164, 10, -4 }, { -9112, 10, -4 }, { 13354, 10, -4 }, { 12531, 10, -4 }, { 18636, 10, -4 }, { -4091, 10, -4 }, { 13272, 10, -4 }, { 269, 10, -3 }, { -4693, 10, -4 }, { 173, 10, -3 }, { -7477, 10, -4 }, { -1187, 10, -4 }, { 3084, 10, -4 }, { -9873, 10, -4 }, { -3645, 10, -4 }, { 8341, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04210E5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 393726, 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 { 4066, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "106641 1 18341608260771058792", "11719270 70 18342737399832971815", "11724838 91 18340200886240946022", "11796584 16 16732986461725903419", "12236239 1 18408605847112206705", "12596602 18 18272653424560094539", "12670543 26 10737279135010738995", "12916748 109 17775288261466908792", "13073987 5 18412260605966276520", "13533116 47 18408321068878852066", "13862211 1 18413106169859248887", "1420 363 18412266129816302519", "14251764 18 18342736312920869930", "15048467 5 10807928267580897563", "15183329 4 10809337824323479371", "15196674 1 18411699842114161924", "17492 89 18193271884754212282", "18222031 100 16153714197770758590", "200 152 18411980265688807997", "20645477 70 18334294224141334166", "21130935 74 18342178847941957347", "21150785 3 15719401628547410319", "21267235 1 18340209596566919838", "21285901 2 12540964158432805219", "22224240 67 17417809569831099071", "23402539 116 18334009480963179557", "23536379 177 16370438960939622533", "23559900 14 17168155567080859732", "34797466 226 16773802527597577764", "3545911 37 18411135845043015876", "4325135 7 18335704965656521829", "4340502 62 17385720326652148050", "4463277 17 18342459249223777205", "465052 167 18410577279412869079", "474229 33 18413389847858776783", "5104073 3 18270678662642250880", "5374978 207 18413384324599022664", "59682541 35 18338512062108515848", "8988823 20 16226042323424939572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 1617, 10, -2 }, { 174, 10, -2 }, { 82, 10, -2 }, { 1838, 10, -2 }, { 16, 10, -2 }, { 4, 10, -2 }, { 411, 10, -2 }, { 285, 10, -2 }, { -163, 10, -2 }, { 5, 10, -2 }, { -68, 10, -2 }, { 1, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 742437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 64, 32, 41, 47, 23, 10, 4, 61, 58, 38, 65, 48, 25, 33, 16, 53, 42, 66, 57, 36, 26, 54, 35, 55, 63, 5, 52, 40, 30, 8, 45, 34, 19, 13, 7, 51, 12, 60, 15, 59, 20, 22, 39, 17, 37, 24, 44, 21, 6, 18, 56, 2, 29, 49, 50, 43, 28, 3, 46, 11, 31, 27, 62, 14, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 0.09", "12 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "19 0.66", "2 -0.57", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.5", "4 -0.57", "6 0.06", "8 0.34", "9 0.42" } }, { 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 { 8, 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 1 acceptor", "1 13 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 19 anion", "6 10 12 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 2 } } }