PC-Compounds ::= { { id { id cid 41242456 }, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 14, 16, 18, 17, 20, 17, 19, 23, 24, 16, 18, 40, 18, 24, 46, 10, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 15, 14, 38, 39, 16, 17, 21, 22, 41, 27, 42, 43, 26, 44, 45, 47, 48, 49, 28, 29, 25, 30, 31, 50, 51, 52, 53, 54, 55, 30, 56, 31, 57, 58, 59 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 21, bottom 22, below 41, parity clockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -39793, 10, -4 }, { -12274, 10, -4 }, { -22242, 10, -4 }, { -39769, 10, -4 }, { 67949, 10, -4 }, { 6006, 10, -4 }, { -17343, 10, -4 }, { 5327, 10, -4 }, { -7767, 10, -3 }, { -64737, 10, -4 }, { -79311, 10, -4 }, { -53053, 10, -4 }, { -67769, 10, -4 }, { -54635, 10, -4 }, { -39261, 10, -4 }, { -30982, 10, -4 }, { -34173, 10, -4 }, { -8386, 10, -4 }, { 75005, 10, -4 }, { -16159, 10, -4 }, { 88485, 10, -4 }, { 76859, 10, -4 }, { 54354, 10, -4 }, { 11665, 10, -4 }, { 26493, 10, -4 }, { 86918, 10, -4 }, { -3205, 10, -4 }, { 47916, 10, -4 }, { 46863, 10, -4 }, { 33986, 10, -4 }, { 32933, 10, -4 }, { -77546, 10, -4 }, { -8627, 10, -3 }, { -62982, 10, -4 }, { -66038, 10, -4 }, { -79715, 10, -4 }, { -88827, 10, -4 }, { -68009, 10, -4 }, { -69134, 10, -4 }, { -12748, 10, -4 }, { 69499, 10, -4 }, { -22969, 10, -4 }, { -14137, 10, -4 }, { 94508, 10, -4 }, { 94046, 10, -4 }, { 11266, 10, -4 }, { 82019, 10, -4 }, { 67177, 10, -4 }, { 82618, 10, -4 }, { 9673, 10, -3 }, { 82172, 10, -4 }, { 80866, 10, -4 }, { 3723, 10, -4 }, { -505, 10, -3 }, { 1625, 10, -4 }, { 53584, 10, -4 }, { 5183, 10, -3 }, { 29147, 10, -4 }, { 27513, 10, -4 } }, y { { -2054, 10, -3 }, { -30116, 10, -4 }, { 19229, 10, -4 }, { 28629, 10, -4 }, { -5682, 10, -4 }, { 6198, 10, -4 }, { -6953, 10, -4 }, { -13765, 10, -4 }, { 3951, 10, -4 }, { 10881, 10, -4 }, { -9848, 10, -4 }, { 1518, 10, -4 }, { -1931, 10, -3 }, { -12201, 10, -4 }, { 5137, 10, -4 }, { -5882, 10, -4 }, { 18606, 10, -4 }, { -16441, 10, -4 }, { 1051, 10, -4 }, { 32109, 10, -4 }, { 5884, 10, -4 }, { -8536, 10, -4 }, { -5063, 10, -4 }, { -3129, 10, -4 }, { -3803, 10, -4 }, { 15187, 10, -4 }, { 30619, 10, -4 }, { 7297, 10, -4 }, { -16792, 10, -4 }, { 7926, 10, -4 }, { -16162, 10, -4 }, { 2751, 10, -4 }, { 10295, 10, -4 }, { 19504, 10, -4 }, { 14653, 10, -4 }, { -8613, 10, -4 }, { -14339, 10, -4 }, { -28067, 10, -4 }, { -22856, 10, -4 }, { 1778, 10, -4 }, { 983, 10, -3 }, { 38751, 10, -4 }, { 36292, 10, -4 }, { -2716, 10, -4 }, { 11044, 10, -4 }, { -20597, 10, -4 }, { -17657, 10, -4 }, { -11654, 10, -4 }, { -3899, 10, -4 }, { 18729, 10, -4 }, { 101, 10, -2 }, { 23926, 10, -4 }, { 23998, 10, -4 }, { 26122, 10, -4 }, { 40328, 10, -4 }, { 16523, 10, -4 }, { -26448, 10, -4 }, { 17647, 10, -4 }, { -25564, 10, -4 } }, z { { 1898, 10, -4 }, { -13988, 10, -4 }, { -6687, 10, -4 }, { 4906, 10, -4 }, { 4791, 10, -4 }, { 9065, 10, -4 }, { 601, 10, -4 }, { -3192, 10, -4 }, { 5827, 10, -4 }, { 126, 10, -3 }, { -71, 10, -3 }, { 1454, 10, -4 }, { 2962, 10, -4 }, { 2002, 10, -4 }, { 855, 10, -4 }, { 1028, 10, -4 }, { 77, 10, -4 }, { -5067, 10, -4 }, { -5622, 10, -4 }, { -8117, 10, -4 }, { -23, 10, -3 }, { -17306, 10, -4 }, { 4466, 10, -4 }, { 3439, 10, -4 }, { 3811, 10, -4 }, { 11727, 10, -4 }, { -15808, 10, -4 }, { 5076, 10, -4 }, { 3529, 10, -4 }, { 4749, 10, -4 }, { 3202, 10, -4 }, { 16737, 10, -4 }, { 3398, 10, -4 }, { 7771, 10, -4 }, { -8959, 10, -4 }, { -1161, 10, -3 }, { 2351, 10, -4 }, { -3622, 10, -4 }, { 13254, 10, -4 }, { 3072, 10, -4 }, { -9233, 10, -4 }, { -13549, 10, -4 }, { 1804, 10, -4 }, { 2948, 10, -4 }, { -8142, 10, -4 }, { -7795, 10, -4 }, { -1411, 10, -3 }, { -21365, 10, -4 }, { -25374, 10, -4 }, { 15044, 10, -4 }, { 20176, 10, -4 }, { 9116, 10, -4 }, { -10545, 10, -4 }, { -2562, 10, -3 }, { -17225, 10, -4 }, { 5989, 10, -4 }, { 3127, 10, -4 }, { 5222, 10, -4 }, { 284, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02754F5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 879915, 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 { 50835, 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 { "10 15 18410288121124781562", "10165383 225 17917993867531402379", "10299344 5 18187083953719645442", "10369192 42 17704352156330395349", "11315181 36 17748829631479645523", "11524674 6 16988841700818310375", "13402501 40 18342737404132707011", "13947947 19 18339641247997506311", "14117953 113 18410292506750270421", "14118638 360 18260825960863730314", "14251764 18 18260547822760266234", "14394314 77 18187929426906855065", "14856354 85 18041569125812083670", "14933364 13 18413671309760519090", "15183329 4 18342459222910778418", "15419008 47 18131626786132755664", "15461852 350 17489583498448511103", "15849732 13 18411701006097811295", "16087824 20 18262234422970556653", "17686467 74 18262235633159089633", "18336668 15 17894915131417994725", "18608769 82 18411415133723110914", "19611394 137 17970641894463119771", "21267235 1 18408889551008210529", "21792961 116 17917997140191090770", "22224240 67 15574434327655237234", "22899556 105 17692533734405983711", "23559900 14 18336258059804626481", "24771293 8 18343026546058797825", "25019877 29 17846500344243560903", "335352 9 18408036309232965021", "350125 39 18342173358603825155", "4073 2 18114185284684106938", "4197921 191 18260268517353489058", "4325135 7 18334014990889391892", "5265222 85 18201437012884319398", "5758199 1 17967532380911094834", "59755656 520 15267337426965809038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61223, 10, -2 }, { 2598, 10, -2 }, { 299, 10, -2 }, { 106, 10, -2 }, { 2904, 10, -2 }, { 134, 10, -2 }, { -35, 10, -2 }, { -6, 10, -2 }, { 307, 10, -2 }, { -288, 10, -2 }, { -107, 10, -2 }, { 111, 10, -2 }, { 1, 10, -1 }, { 76, 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 { 126072, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 353, 10, 0 } } } } }, 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, 17, 16, 21, 23, 27, 33, 20, 12, 6, 5, 15, 39, 14, 25, 11, 26, 22, 8, 30, 38, 13, 36, 35, 32, 29, 7, 19, 3, 28, 24, 2, 37, 10, 18, 4, 31, 9, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.18", "12 -0.18", "13 0.18", "14 -0.14", "15 -0.09", "16 0.1", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "20 0.28", "23 0.08", "24 0.54", "25 0.09", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "4 -0.57", "40 0.37", "46 0.37", "5 -0.36", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.49", "8 -0.49" } }, { 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 { 118, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 26 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 14 15 16 rings", "6 23 25 28 29 30 31 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }