PC-Compounds ::= { { id { id cid 67778704 }, 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 }, element { cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 12, 16, 8, 5, 8, 9, 17, 6, 18, 19, 7, 20, 21, 11, 22, 23, 10, 24, 25, 26, 12, 13, 27, 28, 29, 14, 15, 30, 16, 31, 16, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 17, 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 }, conformers { { x { { -2329, 10, -4 }, { -48095, 10, -4 }, { 6297, 10, -4 }, { 1436, 10, -3 }, { 27588, 10, -4 }, { 26906, 10, -4 }, { 40093, 10, -4 }, { 4162, 10, -4 }, { 16767, 10, -4 }, { -8722, 10, -4 }, { 39628, 10, -4 }, { -12472, 10, -4 }, { -17145, 10, -4 }, { -24647, 10, -4 }, { -29321, 10, -4 }, { -33071, 10, -4 }, { 10302, 10, -4 }, { 35651, 10, -4 }, { 30349, 10, -4 }, { 18799, 10, -4 }, { 24636, 10, -4 }, { 42269, 10, -4 }, { 48317, 10, -4 }, { 21277, 10, -4 }, { 23455, 10, -4 }, { 736, 10, -3 }, { 37803, 10, -4 }, { 49147, 10, -4 }, { 31695, 10, -4 }, { -14403, 10, -4 }, { -2759, 10, -3 }, { -35789, 10, -4 } }, y { { 14813, 10, -4 }, { 13325, 10, -4 }, { -15307, 10, -4 }, { -15011, 10, -4 }, { -7615, 10, -4 }, { 7194, 10, -4 }, { 14324, 10, -4 }, { -12201, 10, -4 }, { -30085, 10, -4 }, { -5572, 10, -4 }, { 28917, 10, -4 }, { 6624, 10, -4 }, { -11921, 10, -4 }, { 12469, 10, -4 }, { -6077, 10, -4 }, { 612, 10, -3 }, { -11764, 10, -4 }, { -12299, 10, -4 }, { -8499, 10, -4 }, { 12166, 10, -4 }, { 8034, 10, -4 }, { 13753, 10, -4 }, { 933, 10, -3 }, { -33851, 10, -4 }, { -32586, 10, -4 }, { -35488, 10, -4 }, { 29822, 10, -4 }, { 33825, 10, -4 }, { 34287, 10, -4 }, { -2145, 10, -3 }, { 21983, 10, -4 }, { -11144, 10, -4 } }, z { { 19592, 10, -4 }, { -8662, 10, -4 }, { 1776, 10, -3 }, { -4981, 10, -4 }, { -2244, 10, -4 }, { -6148, 10, -4 }, { -3143, 10, -4 }, { 6052, 10, -4 }, { -567, 10, -3 }, { 2628, 10, -4 }, { -7384, 10, -4 }, { 8265, 10, -4 }, { -65, 10, -2 }, { 4774, 10, -4 }, { -9988, 10, -4 }, { -4351, 10, -4 }, { -14635, 10, -4 }, { -8031, 10, -4 }, { 8337, 10, -4 }, { -754, 10, -4 }, { -16846, 10, -4 }, { 7586, 10, -4 }, { -8397, 10, -4 }, { 3579, 10, -4 }, { -13972, 10, -4 }, { -718, 10, -3 }, { -18139, 10, -4 }, { -5128, 10, -4 }, { -2085, 10, -4 }, { -10948, 10, -4 }, { 9158, 10, -4 }, { -17104, 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 "040A389000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 307285, 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 { 25373, 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 { "10465860 71 16702017595479500065", "12006461 19 10664103363100759644", "12633257 1 14490475317529103660", "12892183 10 13045928136579733524", "13571099 52 17894916234570214550", "14115302 16 17702654445879253183", "14250199 8 18268440044241367494", "15061688 2 18260547870220982940", "16945 1 17845351320385523011", "17959699 21 18410008793594886325", "18186145 218 18334021561988914222", "192875 21 18411698747604370496", "19765921 60 18334572468679970994", "20449540 30 18341058509537071673", "20820808 20 18334571322060690507", "20871999 31 17917421090592594495", "21499 59 18410014376993848718", "21524375 3 18334573598836488246", "23227448 37 18335985375792657485", "23559900 14 18129653093761728270", "23598291 2 17626398817889042942", "2748010 2 17552331686126037371", "394222 165 18260819393484344586", "465052 167 8790596052949638269", "474 4 18334859415777260780", "5262128 65 17345501261140294836", "526903 126 18340774856885627264", "537710 114 18131064888450998025", "6992083 37 17048251333128219946", "7832392 63 17692825787132009392", "83771 10 10663829576516266268", "9981440 41 18265612281250868754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32714, 10, -2 }, { 742, 10, -2 }, { 28, 10, -1 }, { 136, 10, -2 }, { 121, 10, -2 }, { 34, 10, -2 }, { 64, 10, -2 }, { -555, 10, -2 }, { -367, 10, -2 }, { -292, 10, -2 }, { -36, 10, -2 }, { 22, 10, -2 }, { -28, 10, -2 }, { -62, 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 { 642982, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 199, 208, 188, 78, 205, 89, 175, 200, 149, 182, 108, 212, 195, 111, 22, 206, 211, 180, 178, 164, 19, 192, 202, 207, 129, 166, 44, 79, 122, 76, 176, 106, 150, 179, 101, 51, 121, 45, 159, 196, 210, 144, 72, 214, 33, 204, 97, 186, 17, 90, 187, 209, 35, 73, 184, 138, 147, 162, 119, 203, 28, 4, 9, 16, 84, 57, 69, 104, 169, 197, 21, 213, 156, 7, 59, 36, 113, 142, 11, 158, 93, 198, 27, 2, 139, 145, 167, 8, 81, 183, 70, 201, 190, 116, 25, 157, 148, 194, 143, 64, 91, 31, 37, 88, 152, 13, 168, 189, 140, 30, 54, 161, 87, 123, 85, 43, 99, 98, 26, 124, 55, 114, 170, 48, 151, 96, 127, 109, 40, 14, 185, 6, 61, 56, 102, 12, 172, 3, 94, 125, 191, 86, 80, 115, 95, 10, 181, 174, 68, 46, 165, 20, 131, 50, 5, 67, 155, 34, 128, 100, 92, 120, 15, 49, 63, 134, 77, 32, 154, 38, 47, 29, 160, 118, 18, 141, 171, 52, 74, 23, 83, 153, 163, 105, 132, 62, 39, 133, 137, 135, 65, 24, 173, 103, 193, 107, 42, 41, 75, 177, 110, 136, 146, 60, 117, 53, 112, 66, 82, 130, 71, 58, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.18", "10 0.09", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.18", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 0.06", "8 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 { 5, 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 { "5", "1 11 hydrophobe", "1 3 acceptor", "1 9 hydrophobe", "4 4 5 6 7 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }