PC-Compound ::= { id { id cid 6151 }, 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 }, element { o, o, o, o, n, n, 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, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 9, 15, 10, 16, 15, 16, 15, 33, 34, 16, 35, 36, 8, 9, 10, 12, 11, 13, 17, 18, 19, 20, 21, 14, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 13, 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, 33, 34, 35, 36 }, conformers { { x { { -7232, 10, -4 }, { 20344, 10, -4 }, { -8172, 10, -4 }, { 32901, 10, -4 }, { -10045, 10, -4 }, { 42683, 10, -4 }, { -4276, 10, -4 }, { -16943, 10, -4 }, { -5525, 10, -4 }, { 8506, 10, -4 }, { -15626, 10, -4 }, { -2553, 10, -4 }, { -30158, 10, -4 }, { -27464, 10, -4 }, { -8452, 10, -4 }, { 3201, 10, -3 }, { -17737, 10, -4 }, { -13923, 10, -4 }, { 3541, 10, -4 }, { 9907, 10, -4 }, { 7506, 10, -4 }, { -6815, 10, -4 }, { -14325, 10, -4 }, { 6068, 10, -4 }, { -923, 10, -4 }, { -11307, 10, -4 }, { -30873, 10, -4 }, { -38779, 10, -4 }, { -31371, 10, -4 }, { -29694, 10, -4 }, { -36445, 10, -4 }, { -25161, 10, -4 }, { -10213, 10, -4 }, { -11102, 10, -4 }, { 41435, 10, -4 }, { 52144, 10, -4 } }, y { { 16321, 10, -4 }, { -3673, 10, -4 }, { 36548, 10, -4 }, { -11672, 10, -4 }, { 35272, 10, -4 }, { -63, 10, -3 }, { -5727, 10, -4 }, { -11525, 10, -4 }, { 9618, 10, -4 }, { -8655, 10, -4 }, { -26578, 10, -4 }, { -12119, 10, -4 }, { -9114, 10, -4 }, { -32153, 10, -4 }, { 29942, 10, -4 }, { -5856, 10, -4 }, { -6122, 10, -4 }, { 11984, 10, -4 }, { 13471, 10, -4 }, { -19455, 10, -4 }, { -4262, 10, -4 }, { -28196, 10, -4 }, { -32587, 10, -4 }, { -7889, 10, -4 }, { -2292, 10, -3 }, { -10406, 10, -4 }, { -15326, 10, -4 }, { -11417, 10, -4 }, { 1339, 10, -4 }, { -2595, 10, -3 }, { -32876, 10, -4 }, { -42259, 10, -4 }, { 29381, 10, -4 }, { 45263, 10, -4 }, { 4103, 10, -4 }, { -1341, 10, -4 } }, z { { -3711, 10, -4 }, { 4293, 10, -4 }, { 7241, 10, -4 }, { -13266, 10, -4 }, { -1564, 10, -3 }, { 4371, 10, -4 }, { 6564, 10, -4 }, { -1054, 10, -4 }, { 8705, 10, -4 }, { -1856, 10, -4 }, { -4602, 10, -4 }, { 20514, 10, -4 }, { 6475, 10, -4 }, { -12441, 10, -4 }, { -3088, 10, -4 }, { -2505, 10, -4 }, { -10593, 10, -4 }, { 15334, 10, -4 }, { 13549, 10, -4 }, { -2935, 10, -4 }, { -11859, 10, -4 }, { -10876, 10, -4 }, { 446, 10, -3 }, { 258, 10, -2 }, { 19846, 10, -4 }, { 26858, 10, -4 }, { 15457, 10, -4 }, { 131, 10, -4 }, { 9413, 10, -4 }, { -21177, 10, -4 }, { -6238, 10, -4 }, { -15977, 10, -4 }, { -23897, 10, -4 }, { -17044, 10, -4 }, { 13257, 10, -4 }, { 779, 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 "0000180700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36791, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35523, 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 { "10756046 70 17910146764702649931", "14614273 12 18272093738597519362", "14817 1 17258428701462790971", "15490181 8 17400912004204026281", "15502722 9 17329987413801746679", "16945 1 18339353080855294386", "20524608 308 18195253221865831942", "20671657 53 18196645426608904551", "20711985 344 18409439263461183554", "21041028 32 18191604127746799577", "21339142 126 18411418393139526154", "21524375 3 17756432551915442688", "23402539 116 18337101367442309722", "23419403 2 17415249970531810553", "23557571 272 18413108385798265726", "3060560 45 16823323101056357463", "57210444 14 17549003060601594150", "6992083 37 18200330916971270235", "7364860 26 17621315071237670043", "76951 1 17172047915521119051", "81228 2 18334870393639894632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 485, 10, -2 }, { 425, 10, -2 }, { 139, 10, -2 }, { 2, 10, -2 }, { 563, 10, -2 }, { 22, 10, -2 }, { -541, 10, -2 }, { -117, 10, -2 }, { 21, 10, -1 }, { -154, 10, -2 }, { -29, 10, -2 }, { -6, 10, -2 }, { -45, 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 { 566378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1799, 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, 160, 100, 82, 12, 173, 165, 125, 166, 79, 84, 17, 47, 132, 153, 90, 45, 20, 66, 150, 26, 155, 157, 141, 171, 128, 161, 112, 163, 51, 41, 162, 101, 70, 142, 102, 30, 113, 159, 89, 129, 24, 92, 146, 127, 99, 110, 88, 64, 65, 18, 169, 170, 38, 53, 44, 172, 119, 49, 130, 107, 7, 73, 33, 4, 11, 69, 25, 39, 86, 175, 145, 59, 137, 54, 63, 124, 22, 108, 75, 96, 43, 131, 126, 62, 85, 168, 58, 117, 91, 121, 136, 122, 140, 93, 147, 52, 48, 123, 13, 151, 95, 139, 111, 67, 50, 76, 109, 29, 143, 83, 10, 167, 23, 77, 46, 144, 68, 80, 152, 71, 116, 87, 55, 118, 5, 115, 133, 74, 148, 164, 134, 135, 60, 106, 94, 16, 40, 138, 42, 35, 174, 72, 98, 81, 78, 56, 103, 9, 120, 14, 2, 156, 154, 149, 104, 27, 61, 158, 31, 57, 28, 114, 36, 21, 97, 105, 15, 34, 19, 8, 6, 37, 3, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 -0.43", "10 0.28", "15 0.78", "16 0.78", "2 -0.43", "3 -0.57", "33 0.37", "34 0.37", "35 0.37", "36 0.37", "4 -0.57", "5 -0.8", "6 -0.8", "9 0.28" } }, { 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 { 8, 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 { "7", "1 12 hydrophobe", "1 13 hydrophobe", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor" } } }, 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 3 } }