PC-Compounds ::= { { id { id cid 56721289 }, 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, 44, 45, 46, 47, 48, 49 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 12, 14, 18, 26, 21, 25, 9, 11, 13, 8, 14, 33, 12, 15, 37, 10, 11, 27, 10, 12, 28, 29, 30, 31, 32, 34, 35, 36, 16, 17, 38, 39, 18, 19, 20, 21, 22, 23, 40, 25, 41, 42, 24, 43, 24, 44, 45, 46, 47, 48, 49 }, order { double, 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, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 12, below 28, parity clockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 24206, 10, -4 }, { -18285, 10, -4 }, { -10506, 10, -4 }, { 1007, 10, -4 }, { 20647, 10, -4 }, { -5884, 10, -4 }, { 31551, 10, -4 }, { 5006, 10, -4 }, { 26224, 10, -4 }, { 16326, 10, -4 }, { 11765, 10, -4 }, { 27207, 10, -4 }, { 30852, 10, -4 }, { -16761, 10, -4 }, { 33129, 10, -4 }, { -26997, 10, -4 }, { 20564, 10, -4 }, { -23453, 10, -4 }, { -40307, 10, -4 }, { 1613, 10, -3 }, { 1102, 10, -3 }, { -33218, 10, -4 }, { -50074, 10, -4 }, { -46528, 10, -4 }, { 4193, 10, -4 }, { -7814, 10, -4 }, { 111, 10, -3 }, { 36147, 10, -4 }, { 12596, 10, -4 }, { 21271, 10, -4 }, { 4639, 10, -4 }, { 17495, 10, -4 }, { -5274, 10, -4 }, { 37209, 10, -4 }, { 37283, 10, -4 }, { 26186, 10, -4 }, { 33819, 10, -4 }, { 41229, 10, -4 }, { 3608, 10, -3 }, { -43282, 10, -4 }, { 20994, 10, -4 }, { 9896, 10, -4 }, { -31228, 10, -4 }, { -6044, 10, -3 }, { -54142, 10, -4 }, { -2886, 10, -4 }, { 2919, 10, -4 }, { -12878, 10, -4 }, { -10097, 10, -4 } }, y { { -1618, 10, -4 }, { -16205, 10, -4 }, { 1526, 10, -4 }, { 34697, 10, -4 }, { -26229, 10, -4 }, { -18899, 10, -4 }, { 6162, 10, -4 }, { -26267, 10, -4 }, { -17025, 10, -4 }, { -17032, 10, -4 }, { -35415, 10, -4 }, { -3499, 10, -4 }, { -33326, 10, -4 }, { -14433, 10, -4 }, { 20075, 10, -4 }, { -6767, 10, -4 }, { 27945, 10, -4 }, { 888, 10, -4 }, { -731, 10, -3 }, { 39295, 10, -4 }, { 25548, 10, -4 }, { 8001, 10, -4 }, { -197, 10, -4 }, { 746, 10, -3 }, { 43026, 10, -4 }, { 9599, 10, -4 }, { -31964, 10, -4 }, { -2011, 10, -3 }, { -7162, 10, -4 }, { -21444, 10, -4 }, { -40268, 10, -4 }, { -43153, 10, -4 }, { -16859, 10, -4 }, { -26295, 10, -4 }, { -39469, 10, -4 }, { -39862, 10, -4 }, { 3485, 10, -4 }, { 24151, 10, -4 }, { 20753, 10, -4 }, { -13257, 10, -4 }, { 44167, 10, -4 }, { 18164, 10, -4 }, { 14151, 10, -4 }, { -627, 10, -4 }, { 12991, 10, -4 }, { 50946, 10, -4 }, { 9025, 10, -4 }, { 5761, 10, -4 }, { 20146, 10, -4 } }, z { { 15731, 10, -4 }, { -23123, 10, -4 }, { 11813, 10, -4 }, { -12527, 10, -4 }, { 7605, 10, -4 }, { -3714, 10, -4 }, { -4945, 10, -4 }, { -9677, 10, -4 }, { -2367, 10, -4 }, { -1407, 10, -3 }, { 412, 10, -4 }, { 3971, 10, -4 }, { 15208, 10, -4 }, { -11066, 10, -4 }, { -1376, 10, -4 }, { -3507, 10, -4 }, { -3745, 10, -4 }, { 7601, 10, -4 }, { -7643, 10, -4 }, { 3453, 10, -4 }, { -13356, 10, -4 }, { 14573, 10, -4 }, { -67, 10, -3 }, { 10438, 10, -4 }, { -2273, 10, -4 }, { 23256, 10, -4 }, { -18186, 10, -4 }, { -5904, 10, -4 }, { -16978, 10, -4 }, { -22819, 10, -4 }, { 7164, 10, -4 }, { -4862, 10, -4 }, { 6213, 10, -4 }, { 20695, 10, -4 }, { 8804, 10, -4 }, { 22659, 10, -4 }, { -14481, 10, -4 }, { -7515, 10, -4 }, { 9153, 10, -4 }, { -16241, 10, -4 }, { 11783, 10, -4 }, { -21164, 10, -4 }, { 23281, 10, -4 }, { -3882, 10, -4 }, { 1586, 10, -3 }, { -314, 10, -4 }, { 25247, 10, -4 }, { 32178, 10, -4 }, { 21372, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03617F8900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619908, 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 { 50747, 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 { "10074138 170 16602902936070002530", "10708813 3 18269274736580739909", "11244481 83 15648197363038434973", "11370993 70 17908700975051521077", "11421498 54 17757303421091760782", "11578080 2 17841681077204570856", "11640471 11 18129107882001594837", "12156800 1 16819052727033523592", "12592029 89 18194981840431421753", "12788726 201 17756721740447896434", "13583140 156 18259992595653999747", "13965767 371 18058717001757906618", "14787075 74 17837492213065818471", "14840074 17 18263062445140679512", "15463212 79 17764017365634932969", "19930381 70 18335697278166312701", "20764821 26 17905615401889947205", "21041028 32 18046337540316943662", "22749437 52 17547001287882410652", "23419403 2 15902835318125356834", "23558518 356 17907857658486520182", "23559900 14 16986600745770796951", "238 59 18193009320170034856", "35225 105 16818591348418768220", "4409770 3 15605708462781587391", "474 4 18411418448989834263", "5048184 11 17833558168587216965", "513202 73 17828731025690627746", "5283268 108 18049451343934096395", "5312544 6 18195245748849713815" } }, { 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 }, { 705, 10, -2 }, { 526, 10, -2 }, { 171, 10, -2 }, { 784, 10, -2 }, { 331, 10, -2 }, { -24, 10, -2 }, { -65, 10, -2 }, { -121, 10, -2 }, { -552, 10, -2 }, { 69, 10, -2 }, { 35, 10, -2 }, { -31, 10, -2 }, { -169, 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 { 1058005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 23, 59, 19, 50, 29, 11, 9, 32, 46, 63, 40, 78, 80, 57, 5, 51, 54, 34, 7, 30, 76, 56, 53, 14, 84, 67, 35, 15, 55, 65, 45, 4, 43, 52, 82, 10, 12, 27, 48, 44, 8, 38, 74, 31, 36, 61, 72, 42, 47, 17, 6, 79, 66, 71, 73, 58, 69, 20, 25, 1, 60, 68, 28, 75, 16, 81, 39, 2, 49, 33, 41, 64, 62, 21, 22, 13, 77, 70, 83, 26, 37, 24, 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 { "34", "1 -0.57", "11 0.27", "12 0.57", "13 0.27", "14 0.54", "15 0.48", "16 0.09", "17 -0.18", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.28", "3 -0.36", "33 0.37", "37 0.37", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.81", "6 -0.73", "7 -0.73", "8 0.3", "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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 4 17 20 21 25 rings", "5 5 8 9 10 11 rings", "6 16 18 19 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }