PC-Compound ::= { id { id cid 2153764 }, 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, 50, 51 }, element { s, f, o, o, n, n, c, c, c, 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, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 17, 28, 11, 15, 15, 6, 7, 11, 13, 8, 9, 10, 29, 30, 31, 32, 33, 34, 35, 36, 37, 12, 13, 14, 38, 39, 40, 16, 18, 41, 42, 19, 20, 21, 22, 23, 43, 24, 44, 25, 45, 26, 46, 27, 47, 27, 48, 28, 49, 28, 50, 51 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 13981, 10, -4 }, { -69719, 10, -4 }, { 5196, 10, -4 }, { -9232, 10, -4 }, { 23687, 10, -4 }, { 33498, 10, -4 }, { 22736, 10, -4 }, { 9106, 10, -4 }, { 24152, 10, -4 }, { 3367, 10, -3 }, { 1542, 10, -3 }, { 20203, 10, -4 }, { 31334, 10, -4 }, { 40352, 10, -4 }, { -7022, 10, -4 }, { -17636, 10, -4 }, { 15188, 10, -4 }, { -31601, 10, -4 }, { 27601, 10, -4 }, { 3698, 10, -4 }, { -37082, 10, -4 }, { -38758, 10, -4 }, { 28538, 10, -4 }, { 4634, 10, -4 }, { -50008, 10, -4 }, { -51683, 10, -4 }, { 17054, 10, -4 }, { -57308, 10, -4 }, { 8706, 10, -4 }, { 702, 10, -4 }, { 734, 10, -3 }, { 15974, 10, -4 }, { 24176, 10, -4 }, { 33523, 10, -4 }, { 32607, 10, -4 }, { 33141, 10, -4 }, { 43709, 10, -4 }, { 3477, 10, -3 }, { 45258, 10, -4 }, { 48198, 10, -4 }, { -15573, 10, -4 }, { -16831, 10, -4 }, { 36676, 10, -4 }, { -6057, 10, -4 }, { -31469, 10, -4 }, { -34456, 10, -4 }, { 38208, 10, -4 }, { -4308, 10, -4 }, { -54388, 10, -4 }, { -57367, 10, -4 }, { 17782, 10, -4 } }, y { { -14181, 10, -4 }, { 2402, 10, -4 }, { 5481, 10, -4 }, { 6593, 10, -4 }, { 18007, 10, -4 }, { 18862, 10, -4 }, { 28712, 10, -4 }, { 35887, 10, -4 }, { 22535, 10, -4 }, { 39612, 10, -4 }, { 7546, 10, -4 }, { 541, 10, -4 }, { 7972, 10, -4 }, { 5108, 10, -4 }, { 5129, 10, -4 }, { 2718, 10, -4 }, { -25761, 10, -4 }, { 2629, 10, -4 }, { -28481, 10, -4 }, { -31901, 10, -4 }, { -9311, 10, -4 }, { 14494, 10, -4 }, { -37487, 10, -4 }, { -40909, 10, -4 }, { -9387, 10, -4 }, { 14416, 10, -4 }, { -43701, 10, -4 }, { 2475, 10, -4 }, { 44658, 10, -4 }, { 29525, 10, -4 }, { 39328, 10, -4 }, { 15692, 10, -4 }, { 30315, 10, -4 }, { 16913, 10, -4 }, { 47255, 10, -4 }, { 44703, 10, -4 }, { 35315, 10, -4 }, { 4873, 10, -4 }, { -4588, 10, -4 }, { 12688, 10, -4 }, { -6884, 10, -4 }, { 10533, 10, -4 }, { -23786, 10, -4 }, { -29823, 10, -4 }, { -18598, 10, -4 }, { 23849, 10, -4 }, { -39671, 10, -4 }, { -4574, 10, -3 }, { -18681, 10, -4 }, { 23651, 10, -4 }, { -50714, 10, -4 } }, z { { 18832, 10, -4 }, { 9822, 10, -4 }, { -6956, 10, -4 }, { 11154, 10, -4 }, { 133, 10, -4 }, { 8966, 10, -4 }, { -10171, 10, -4 }, { -8988, 10, -4 }, { -24261, 10, -4 }, { -8941, 10, -4 }, { 1224, 10, -4 }, { 12027, 10, -4 }, { 16392, 10, -4 }, { 27706, 10, -4 }, { -805, 10, -4 }, { -11305, 10, -4 }, { 5184, 10, -4 }, { -5647, 10, -4 }, { -431, 10, -4 }, { 364, 10, -4 }, { -1195, 10, -4 }, { -4972, 10, -4 }, { -1104, 10, -3 }, { -10245, 10, -4 }, { 4048, 10, -4 }, { 272, 10, -4 }, { -15947, 10, -4 }, { 478, 10, -3 }, { -15557, 10, -4 }, { -11868, 10, -4 }, { 1269, 10, -4 }, { -26715, 10, -4 }, { -31985, 10, -4 }, { -25147, 10, -4 }, { -16729, 10, -4 }, { 754, 10, -4 }, { -9912, 10, -4 }, { 37121, 10, -4 }, { 26362, 10, -4 }, { 28686, 10, -4 }, { -16187, 10, -4 }, { -18958, 10, -4 }, { 3275, 10, -4 }, { 4683, 10, -4 }, { -1701, 10, -4 }, { -8434, 10, -4 }, { -15475, 10, -4 }, { -14071, 10, -4 }, { 7567, 10, -4 }, { 852, 10, -4 }, { -24208, 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 "0020DD2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 698088, 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 { 30446, 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 { "10483366 6 18265355970677365254", "10554248 39 18339918218192242669", "10985338 15 17694233565800998657", "12035758 1 18126820761116210386", "12422481 6 18052221100130836626", "12788726 201 17179695753337061003", "13533116 47 18130786703894035507", "14863182 85 18413385441116478762", "14955137 171 18333724720036028064", "15324884 4 17612825450550974336", "15392192 104 18264506125815166107", "15420108 30 18048020055274824484", "15775530 1 17403139649311848208", "17492 54 18190485804331624414", "17980427 26 16267652233098145898", "1813 80 18050572846011121307", "18681886 176 18337386171003032808", "18785283 64 18409732837550846263", "1979834 28 18340759373470139555", "20739085 24 18338507539513188450", "21049683 271 18197505030607581814", "21197605 99 17972043801932588795", "23559900 14 18337956663081880423", "23929065 36 16900731511798352944", "239999 70 18260548900992132779", "314173 41 18192153685728947607", "3421961 26 18198340658880013507", "38695281 34 18337956800315371996", "46194498 28 18261680285746083919", "6287921 2 18413384319982854119", "6443956 14 18265616476769135326", "6823239 73 18189899721130315627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 5511, 10, -1 }, { 999, 10, -2 }, { 555, 10, -2 }, { 189, 10, -2 }, { 2209, 10, -2 }, { 319, 10, -2 }, { 43, 10, -2 }, { -305, 10, -2 }, { 325, 10, -2 }, { -759, 10, -2 }, { -372, 10, -2 }, { -24, 10, -1 }, { -18, 10, -2 }, { 22, 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 { 1169976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3141, 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, 94, 18, 72, 55, 166, 53, 163, 147, 156, 138, 141, 153, 190, 182, 60, 34, 54, 160, 80, 100, 119, 187, 107, 194, 22, 201, 151, 104, 123, 198, 58, 83, 172, 90, 155, 91, 24, 165, 168, 95, 40, 200, 169, 185, 188, 115, 186, 177, 78, 145, 149, 44, 207, 176, 29, 19, 84, 175, 193, 87, 13, 142, 88, 184, 139, 124, 154, 61, 14, 25, 16, 199, 8, 180, 85, 31, 45, 189, 76, 131, 146, 181, 70, 101, 132, 77, 98, 68, 82, 195, 209, 39, 203, 48, 57, 96, 133, 62, 125, 157, 43, 174, 37, 81, 38, 12, 134, 192, 159, 86, 120, 140, 113, 167, 171, 4, 20, 117, 11, 10, 3, 130, 116, 148, 35, 158, 150, 128, 5, 109, 74, 197, 102, 196, 135, 36, 126, 170, 110, 122, 103, 15, 17, 64, 47, 7, 206, 179, 69, 27, 108, 28, 164, 2, 105, 205, 143, 56, 51, 118, 161, 23, 26, 79, 106, 173, 183, 121, 71, 114, 129, 162, 137, 32, 33, 89, 30, 93, 41, 52, 111, 99, 63, 9, 152, 97, 208, 46, 191, 65, 204, 49, 127, 67, 66, 21, 73, 144, 92, 42, 59, 75, 178, 112, 202, 136, 6, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.16", "11 -0.09", "12 0.05", "13 0.11", "14 0.18", "15 0.66", "16 0.2", "17 0.1", "18 -0.14", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.21", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "6 -0.71", "7 0.26" } }, { 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 { 7, 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 { "6", "1 4 acceptor", "1 6 acceptor", "4 7 8 9 10 hydrophobe", "5 5 6 11 12 13 rings", "6 17 19 20 23 24 27 rings", "6 18 21 22 25 26 28 rings" } } }, count { heavy-atom 28, 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 1 } }