PC-Compound ::= { id { id cid 6833 }, 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 }, element { s, s, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 12, 18, 13, 19, 4, 5, 6, 7, 8, 20, 10, 21, 22, 11, 23, 24, 9, 25, 26, 27, 28, 12, 13, 29, 30, 31, 32, 33, 34, 14, 15, 16, 35, 17, 36, 18, 37, 19, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 7, bottom 8, below 20, 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, 40 }, conformers { { x { { -31973, 10, -4 }, { -7151, 10, -4 }, { 24599, 10, -4 }, { 15794, 10, -4 }, { 38563, 10, -4 }, { 21023, 10, -4 }, { 1336, 10, -4 }, { 19526, 10, -4 }, { -8709, 10, -4 }, { 41112, 10, -4 }, { 29658, 10, -4 }, { -21922, 10, -4 }, { -5601, 10, -4 }, { -27738, 10, -4 }, { -1437, 10, -4 }, { -40993, 10, -4 }, { 612, 10, -4 }, { -44568, 10, -4 }, { -213, 10, -3 }, { 16964, 10, -4 }, { 41719, 10, -4 }, { 4529, 10, -3 }, { 10808, 10, -4 }, { 2119, 10, -3 }, { -783, 10, -4 }, { 20738, 10, -4 }, { 28666, 10, -4 }, { 11641, 10, -4 }, { 39184, 10, -4 }, { 35943, 10, -4 }, { 51799, 10, -4 }, { 39779, 10, -4 }, { 30296, 10, -4 }, { 25245, 10, -4 }, { -23105, 10, -4 }, { 98, 10, -4 }, { -47581, 10, -4 }, { 392, 10, -3 }, { -53977, 10, -4 }, { -1425, 10, -4 } }, y { { -535, 10, -4 }, { -23733, 10, -4 }, { 13128, 10, -4 }, { 5532, 10, -4 }, { 9598, 10, -4 }, { 10643, 10, -4 }, { 9189, 10, -4 }, { 8323, 10, -4 }, { 1155, 10, -4 }, { -5085, 10, -4 }, { 18852, 10, -4 }, { 6493, 10, -4 }, { -12708, 10, -4 }, { 16843, 10, -4 }, { -18349, 10, -4 }, { 19187, 10, -4 }, { -32364, 10, -4 }, { 10444, 10, -4 }, { -36613, 10, -4 }, { -5206, 10, -4 }, { 12006, 10, -4 }, { 15772, 10, -4 }, { 1413, 10, -3 }, { 1, 10, -2 }, { 19744, 10, -4 }, { 19046, 10, -4 }, { 3142, 10, -4 }, { 4735, 10, -4 }, { -8004, 10, -4 }, { -11971, 10, -4 }, { -7028, 10, -4 }, { 14823, 10, -4 }, { 29326, 10, -4 }, { 18753, 10, -4 }, { 22589, 10, -4 }, { -12974, 10, -4 }, { 26878, 10, -4 }, { -38993, 10, -4 }, { 9973, 10, -4 }, { -46665, 10, -4 } }, z { { 10835, 10, -4 }, { -13174, 10, -4 }, { -578, 10, -4 }, { -952, 10, -3 }, { -302, 10, -3 }, { 13366, 10, -4 }, { -699, 10, -3 }, { -24079, 10, -4 }, { -2788, 10, -4 }, { -65, 10, -4 }, { 22794, 10, -4 }, { -937, 10, -4 }, { -354, 10, -4 }, { -7606, 10, -4 }, { 11289, 10, -4 }, { -2935, 10, -4 }, { 9743, 10, -4 }, { 709, 10, -3 }, { -307, 10, -3 }, { -7967, 10, -4 }, { -13225, 10, -4 }, { 3039, 10, -4 }, { 15293, 10, -4 }, { 16287, 10, -4 }, { -8764, 10, -4 }, { -26028, 10, -4 }, { -27153, 10, -4 }, { -30813, 10, -4 }, { 10284, 10, -4 }, { -6792, 10, -4 }, { -1651, 10, -4 }, { 23811, 10, -4 }, { 19644, 10, -4 }, { 32827, 10, -4 }, { -15529, 10, -4 }, { 20562, 10, -4 }, { -6753, 10, -4 }, { 17632, 10, -4 }, { 12389, 10, -4 }, { -6981, 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 "00001AB100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 428356, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10922049 32 18410017615272706067", "11578080 2 17626691614505041176", "121448 382 18126540514203902215", "12500047 106 18341047527569537328", "12507560 18 18131072585127208296", "12532896 13 18342167916632380063", "12553582 1 17182792497977896034", "12592029 89 18261961725867327267", "12633257 1 18050530137399623920", "12788726 201 17830729120836662387", "12839892 36 18187650232372889843", "13538477 17 17534354614770805364", "13681431 1 17692815882937632647", "14178342 30 18047458200574207810", "14251764 3 18273502268716297665", "14468879 13 16411504757626481456", "14955137 171 18055348029115973210", "15295992 7 18131355245061374696", "15309172 13 18335709346897859181", "15906896 17 18117851116348259103", "16752209 62 18190180276968115959", "16945 1 18119542182501019935", "1813 80 8430313593102533193", "18186145 218 17988372511181493469", "20600515 1 16457928436274109298", "20645476 183 17824005487020824252", "20681677 155 18335424608236484100", "20832881 197 17985836925988550462", "20905425 154 17759527668373010134", "21033648 29 18340192042698542872", "21524375 3 18413111649741477463", "21731228 192 18408889550702359315", "22956985 138 17824261506043896275", "23419403 2 17474730096478332667", "23558518 356 18126270080997220220", "23559900 14 17897730856068388541", "23598291 2 17096659883719646140", "23728640 28 18263646323973997842", "427121 178 18413112753426707897", "465052 167 17023198119033866465", "495365 180 18122891046222787053", "5265222 85 18264509415506796822", "59755656 215 17971194729573093917", "6138700 20 18048605824494971878", "633830 44 17917705795147652761", "7364860 26 18123190095941681823", "81228 2 17906158900015151147", "81539 233 18188777137080254111", "84936 182 18055918693152093377", "84936 31 18054776291954480023", "9862522 239 18042384894593270861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39373, 10, -2 }, { 683, 10, -2 }, { 337, 10, -2 }, { 173, 10, -2 }, { 126, 10, -2 }, { 399, 10, -2 }, { -1, 10, -2 }, { -568, 10, -2 }, { 116, 10, -2 }, { 46, 10, -2 }, { 38, 10, -2 }, { -119, 10, -2 }, { -48, 10, -2 }, { 58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 796258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2334, 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, 37, 36, 25, 41, 24, 21, 29, 34, 18, 39, 15, 33, 32, 30, 12, 31, 13, 14, 23, 28, 26, 19, 4, 27, 17, 20, 35, 6, 16, 22, 40, 3, 38, 8, 2, 9, 10, 5, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.08", "12 -0.01", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.11", "19 -0.11", "2 -0.08", "25 0.15", "3 -0.81", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.41", "40 0.15", "5 0.27", "6 0.27", "7 -0.29", "9 0.09" } }, { 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 { 6, 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 { "3", "1 3 cation", "5 1 12 14 16 18 rings", "5 2 13 15 17 19 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 1 } }