PC-Compounds ::= { { id { id cid 1103487 }, 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 }, element { o, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 27, 27, 27 }, aid2 { 10, 22, 23, 27, 21, 26, 6, 21, 43, 26, 44, 8, 9, 15, 13, 16, 10, 28, 14, 12, 17, 18, 21, 29, 30, 14, 31, 32, 19, 33, 20, 34, 24, 35, 25, 36, 20, 37, 38, 26, 39, 40, 24, 25, 41, 42, 45, 46, 47 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 24743, 10, -4 }, { -81949, 10, -4 }, { -30721, 10, -4 }, { 2054, 10, -4 }, { -18235, 10, -4 }, { -6597, 10, -4 }, { 61295, 10, -4 }, { 64766, 10, -4 }, { 47769, 10, -4 }, { 37805, 10, -4 }, { -52532, 10, -4 }, { -41828, 10, -4 }, { 54607, 10, -4 }, { 41219, 10, -4 }, { 71453, 10, -4 }, { 78293, 10, -4 }, { -62327, 10, -4 }, { -52456, 10, -4 }, { 84841, 10, -4 }, { 88255, 10, -4 }, { -29817, 10, -4 }, { 15061, 10, -4 }, { -72276, 10, -4 }, { -72249, 10, -4 }, { -6238, 10, -3 }, { 2968, 10, -4 }, { -91763, 10, -4 }, { 4493, 10, -3 }, { -38963, 10, -4 }, { -45665, 10, -4 }, { 57054, 10, -4 }, { 33799, 10, -4 }, { 69016, 10, -4 }, { 81193, 10, -4 }, { -6238, 10, -3 }, { -44781, 10, -4 }, { 926, 10, -2 }, { 9868, 10, -3 }, { 11836, 10, -4 }, { 19017, 10, -4 }, { -79626, 10, -4 }, { -62345, 10, -4 }, { -17718, 10, -4 }, { -5473, 10, -4 }, { -87276, 10, -4 }, { -97682, 10, -4 }, { -98662, 10, -4 } }, y { { 6831, 10, -4 }, { 17104, 10, -4 }, { -20938, 10, -4 }, { 9161, 10, -4 }, { -9641, 10, -4 }, { -10668, 10, -4 }, { 6926, 10, -4 }, { -3717, 10, -4 }, { 10349, 10, -4 }, { 3384, 10, -4 }, { -4927, 10, -4 }, { -12946, 10, -4 }, { -1062, 10, -3 }, { -7081, 10, -4 }, { 13828, 10, -4 }, { -7139, 10, -4 }, { -11491, 10, -4 }, { 891, 10, -3 }, { 10294, 10, -4 }, { -169, 10, -4 }, { -15083, 10, -4 }, { -3558, 10, -4 }, { 9849, 10, -4 }, { -4064, 10, -4 }, { 16336, 10, -4 }, { -771, 10, -4 }, { 9842, 10, -4 }, { 18507, 10, -4 }, { -8029, 10, -4 }, { -22813, 10, -4 }, { -18793, 10, -4 }, { -12569, 10, -4 }, { 2204, 10, -3 }, { -15284, 10, -4 }, { -22324, 10, -4 }, { 14055, 10, -4 }, { 15714, 10, -4 }, { -2915, 10, -4 }, { -4113, 10, -4 }, { -13265, 10, -4 }, { -9736, 10, -4 }, { 27172, 10, -4 }, { -4939, 10, -4 }, { -18849, 10, -4 }, { 4388, 10, -4 }, { 3317, 10, -4 }, { 17181, 10, -4 } }, z { { -19, 10, -2 }, { -1084, 10, -3 }, { -4692, 10, -4 }, { 12545, 10, -4 }, { 11278, 10, -4 }, { 4087, 10, -4 }, { 1702, 10, -4 }, { -6956, 10, -4 }, { 3298, 10, -4 }, { -3548, 10, -4 }, { 8141, 10, -4 }, { 15054, 10, -4 }, { -13766, 10, -4 }, { -12064, 10, -4 }, { 8516, 10, -4 }, { -8553, 10, -4 }, { 821, 10, -4 }, { 9194, 10, -4 }, { 6811, 10, -4 }, { -1708, 10, -4 }, { 6085, 10, -4 }, { -3281, 10, -4 }, { -4591, 10, -4 }, { -5578, 10, -4 }, { 2794, 10, -4 }, { 5376, 10, -4 }, { -18224, 10, -4 }, { 9923, 10, -4 }, { 2443, 10, -3 }, { 17932, 10, -4 }, { -20519, 10, -4 }, { -17788, 10, -4 }, { 15225, 10, -4 }, { -15158, 10, -4 }, { -14, 10, -4 }, { 14907, 10, -4 }, { 12137, 10, -4 }, { -3031, 10, -4 }, { -1374, 10, -3 }, { -6, 10, -4 }, { -11151, 10, -4 }, { 3593, 10, -4 }, { 20256, 10, -4 }, { -1815, 10, -4 }, { -26597, 10, -4 }, { -11716, 10, -4 }, { -22519, 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 "0010D67F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849215, 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 { 4725, 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 { "10162869 55 16558745724833379712", "10299344 5 14562530708459519514", "10533779 1 17315061183701257477", "10666366 153 18341905074115226638", "10670039 82 18412544276642109297", "10835480 77 18130508630204382280", "10951579 204 18044671814571229964", "11135609 99 12822999963799639269", "11181472 205 17240769441715927420", "11315181 36 17060344037331480123", "11719270 70 17704077287799863206", "11724838 91 15195289725134192976", "12082328 90 17060343998787303569", "12089408 11 16443066123396596482", "12758862 11 18343301491624760473", "12838862 33 18059849567902476154", "13885169 127 18412547617155480754", "13914758 101 18334860515473433928", "14150023 24 17022899039123723971", "14294032 229 17241323551815018012", "14344974 52 18412259567749618709", "14429380 56 17203325641930627488", "14444916 359 11241968165952109353", "14729087 3 18334576845689287393", "14856354 85 15792018921839243643", "15142383 8 18261112980922515388", "15183329 4 18186805772470823187", "15350500 55 16950835909473753205", "15419008 91 18339353171392817496", "15461852 350 17561364015133888919", "1577012 14 17967807242028234955", "15979999 66 16630521838940780769", "17093844 174 18261678155437277643", "1818759 1 12751237025982276885", "20105231 36 11097852982629929096", "20238998 120 18412829105572072736", "21095086 128 12679189297874643748", "21150785 3 15913610570700254737", "21792965 106 17823971230726369325", "22224240 67 14692574312906600678", "23389318 12 15985101929351337232", "306946 40 18342444972547264224", "3552219 110 12107788480074858006", "4073 2 18337115691448606882", "4874694 18 18131911568561318174", "54039377 194 13614513087774067637", "59682541 35 9727628406112686559", "5969126 39 16200439035494102729", "6009941 240 18187089472488805651", "636775 8 13254791370114557373", "9953998 17 8142087568396049615", "999808 66 10665229259076436793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52221, 10, -2 }, { 336, 10, -1 }, { 162, 10, -2 }, { 13, 10, -1 }, { 242, 10, -2 }, { 3, 10, -2 }, { -16, 10, -2 }, { -1004, 10, -2 }, { -883, 10, -2 }, { 163, 10, -2 }, { 5, 10, -2 }, { 135, 10, -2 }, { 2, 10, -2 }, { 279, 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 { 1123984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 206, 247, 207, 168, 64, 125, 186, 7, 233, 138, 216, 197, 215, 244, 228, 16, 231, 96, 6, 190, 153, 192, 104, 204, 46, 121, 175, 119, 22, 217, 24, 89, 219, 238, 178, 80, 210, 250, 4, 200, 111, 243, 225, 212, 157, 75, 208, 27, 201, 235, 47, 239, 155, 162, 137, 145, 8, 41, 249, 185, 95, 167, 211, 187, 12, 127, 234, 20, 141, 232, 220, 93, 140, 214, 15, 54, 195, 39, 81, 236, 170, 129, 246, 43, 169, 166, 241, 189, 60, 77, 59, 105, 108, 229, 91, 213, 252, 71, 123, 173, 196, 136, 116, 3, 103, 61, 26, 58, 226, 245, 66, 164, 34, 135, 38, 113, 131, 101, 107, 118, 248, 52, 149, 124, 133, 76, 222, 2, 68, 85, 112, 171, 156, 148, 88, 94, 11, 28, 29, 177, 132, 227, 30, 48, 32, 63, 115, 99, 139, 92, 100, 147, 205, 191, 180, 82, 158, 57, 13, 198, 146, 5, 194, 150, 151, 65, 143, 183, 242, 110, 144, 78, 73, 87, 49, 209, 79, 202, 240, 176, 154, 35, 53, 44, 184, 117, 31, 14, 159, 45, 203, 199, 221, 56, 223, 224, 98, 25, 84, 142, 62, 74, 36, 69, 109, 128, 165, 70, 161, 114, 237, 51, 97, 102, 126, 55, 9, 122, 83, 37, 172, 130, 19, 218, 251, 106, 152, 160, 72, 163, 18, 182, 10, 120, 174, 86, 33, 134, 23, 42, 188, 179, 17, 193, 230, 50, 90, 21, 40, 67, 181 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 0.08", "11 -0.14", "12 0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.57", "22 0.34", "23 0.08", "24 -0.15", "25 -0.15", "26 0.57", "27 0.28", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "5 -0.43", "6 -0.43", "9 -0.15" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 11 17 18 23 24 25 rings", "6 7 8 15 16 19 20 rings", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 27, 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 4 } } }