PC-Compound ::= { id { id cid 4171 }, 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 }, element { o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19 }, aid2 { 8, 11, 5, 35, 18, 19, 6, 7, 24, 6, 8, 20, 21, 22, 9, 10, 23, 25, 26, 27, 28, 29, 30, 31, 32, 14, 15, 13, 16, 17, 18, 33, 34, 16, 38, 17, 39, 36, 37, 40, 41, 42, 43, 44 }, order { 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, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 8, below 20, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -13954, 10, -4 }, { -41582, 10, -4 }, { 40373, 10, -4 }, { -29238, 10, -4 }, { -35569, 10, -4 }, { -35555, 10, -4 }, { -28852, 10, -4 }, { -21591, 10, -4 }, { -21014, 10, -4 }, { -22641, 10, -4 }, { -458, 10, -4 }, { 26957, 10, -4 }, { 41656, 10, -4 }, { 6033, 10, -4 }, { 6638, 10, -4 }, { 19782, 10, -4 }, { 20386, 10, -4 }, { 45201, 10, -4 }, { 43427, 10, -4 }, { -417, 10, -2 }, { -30558, 10, -4 }, { -45912, 10, -4 }, { -39062, 10, -4 }, { -34309, 10, -4 }, { -22358, 10, -4 }, { -17094, 10, -4 }, { -26654, 10, -4 }, { -11451, 10, -4 }, { -1873, 10, -3 }, { -12325, 10, -4 }, { -22496, 10, -4 }, { -28366, 10, -4 }, { 46051, 10, -4 }, { 46308, 10, -4 }, { -50624, 10, -4 }, { 24799, 10, -4 }, { 2585, 10, -3 }, { 885, 10, -4 }, { 1553, 10, -4 }, { 40739, 10, -4 }, { 56093, 10, -4 }, { 54256, 10, -4 }, { 39521, 10, -4 }, { 38672, 10, -4 } }, y { { -17122, 10, -4 }, { -20204, 10, -4 }, { 15035, 10, -4 }, { 12955, 10, -4 }, { -10932, 10, -4 }, { 2885, 10, -4 }, { 25868, 10, -4 }, { -1596, 10, -3 }, { 24803, 10, -4 }, { 3625, 10, -3 }, { -15095, 10, -4 }, { -10965, 10, -4 }, { -8757, 10, -4 }, { -18232, 10, -4 }, { -9911, 10, -4 }, { -1616, 10, -3 }, { -784, 10, -3 }, { 5204, 10, -4 }, { 28179, 10, -4 }, { -10762, 10, -4 }, { 1742, 10, -4 }, { 5749, 10, -4 }, { 29196, 10, -4 }, { 13742, 10, -4 }, { -25947, 10, -4 }, { -9094, 10, -4 }, { 19734, 10, -4 }, { 19629, 10, -4 }, { 34802, 10, -4 }, { 33631, 10, -4 }, { 46119, 10, -4 }, { 37152, 10, -4 }, { -16336, 10, -4 }, { -10246, 10, -4 }, { -17105, 10, -4 }, { -18681, 10, -4 }, { -3787, 10, -4 }, { -22588, 10, -4 }, { -745, 10, -3 }, { 6814, 10, -4 }, { 6073, 10, -4 }, { 29553, 10, -4 }, { 35288, 10, -4 }, { 30158, 10, -4 } }, z { { -3795, 10, -4 }, { -4451, 10, -4 }, { -3111, 10, -4 }, { 6468, 10, -4 }, { 4633, 10, -4 }, { -195, 10, -3 }, { -258, 10, -4 }, { 8171, 10, -4 }, { -13309, 10, -4 }, { 9032, 10, -4 }, { -2701, 10, -4 }, { -452, 10, -4 }, { 746, 10, -4 }, { 9192, 10, -4 }, { -13481, 10, -4 }, { 1032, 10, -3 }, { -12354, 10, -4 }, { 5956, 10, -4 }, { 1343, 10, -4 }, { 13723, 10, -4 }, { -11623, 10, -4 }, { -42, 10, -2 }, { -2531, 10, -4 }, { 15278, 10, -4 }, { 12633, 10, -4 }, { 15446, 10, -4 }, { -212, 10, -2 }, { -11919, 10, -4 }, { -17189, 10, -4 }, { 11647, 10, -4 }, { 428, 10, -3 }, { 18331, 10, -4 }, { 7349, 10, -4 }, { -9087, 10, -4 }, { -6238, 10, -4 }, { 19626, 10, -4 }, { -20829, 10, -4 }, { 17701, 10, -4 }, { -2276, 10, -3 }, { 15845, 10, -4 }, { 6829, 10, -4 }, { 2115, 10, -4 }, { -5987, 10, -4 }, { 10998, 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 "0000104B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415224, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18410008806510949373", "10646746 165 18338801113491938422", "10670039 82 18263378022168464740", "11595378 159 18115009883833359352", "11759241 127 18131071562619199399", "11796584 16 11170183242555412370", "12596602 18 16951120824012626472", "12633257 1 17973716983303380248", "12644460 14 15285930225302009534", "12670546 56 18261105266650166010", "12715332 25 9151185263375649727", "13965767 371 17391923543770622837", "14123250 116 18126003763361563025", "14251751 93 18411131433579236432", "14251764 38 18412265008687809792", "14466204 15 18191297188072774586", "14739800 52 18338498846942435168", "14957384 54 18044927983199198256", "15961568 22 18267026235660796628", "17834072 32 18194965132555375369", "20621476 13 16245746292943840973", "21095088 737 18338216216218906773", "21623110 236 18411423951048948193", "21652331 79 18339361984396085570", "21734292 116 18196652015505552464", "21864079 5 18196653995226421801", "22182937 141 18268714917822020505", "23402539 116 18411975893280927271", "23557571 272 18412827980305783143", "23559900 14 17984420742132958374", "3472631 163 18269837519705520309", "3524813 1 18129378370457614192", "5281201 14 18060148613315997558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 912, 10, -2 }, { 381, 10, -2 }, { 115, 10, -2 }, { 43, 10, -1 }, { 376, 10, -2 }, { -18, 10, -2 }, { 368, 10, -2 }, { 77, 10, -2 }, { -19, 10, -1 }, { 5, 10, -1 }, { -5, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 729076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2206, 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 { 2, 198, 4, 274, 591, 378, 140, 218, 204, 576, 20, 441, 6, 606, 224, 477, 101, 21, 554, 195, 99, 212, 530, 202, 485, 359, 72, 143, 58, 233, 64, 567, 455, 553, 362, 66, 329, 166, 269, 384, 465, 291, 165, 371, 437, 201, 312, 9, 5, 52, 162, 308, 474, 12, 169, 51, 11, 78, 128, 154, 159, 310, 26, 194, 446, 283, 27, 82, 7, 230, 124, 172, 59, 55, 276, 70, 25, 519, 185, 68, 168, 391, 328, 10, 468, 1, 22, 13, 470, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.36", "11 0.08", "12 -0.14", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "19 0.28", "2 -0.68", "24 0.36", "3 -0.56", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "5 0.28", "6 0.27", "7 0.27", "8 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 7 9 10 hydrophobe", "6 11 12 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 1 } }