PC-Compounds ::= { { id { id cid 46367577 }, 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 }, element { o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 19, 20, 8, 11, 13, 9, 12, 14, 19, 40, 20, 28, 52, 12, 15, 10, 11, 14, 18, 17, 20, 34, 35, 21, 22, 36, 19, 26, 27, 37, 23, 38, 24, 39, 25, 41, 23, 42, 43, 25, 44, 51, 45, 46, 47, 48, 49, 50, 29, 30, 31, 53, 32, 54, 33, 55, 33, 56, 57 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 2983, 10, -4 }, { 64862, 10, -4 }, { -30204, 10, -4 }, { -7726, 10, -4 }, { 15038, 10, -4 }, { 41683, 10, -4 }, { -43211, 10, -4 }, { -6675, 10, -4 }, { 14148, 10, -4 }, { 24964, 10, -4 }, { 2514, 10, -4 }, { 4824, 10, -4 }, { -19475, 10, -4 }, { 38183, 10, -4 }, { -1663, 10, -3 }, { 53977, 10, -4 }, { 624, 10, -3 }, { 21699, 10, -4 }, { 54373, 10, -4 }, { -3141, 10, -3 }, { 48141, 10, -4 }, { -15118, 10, -4 }, { -3673, 10, -4 }, { 31656, 10, -4 }, { 44877, 10, -4 }, { 55867, 10, -4 }, { 64612, 10, -4 }, { -5641, 10, -3 }, { -67165, 10, -4 }, { -58664, 10, -4 }, { -80177, 10, -4 }, { -71674, 10, -4 }, { -8243, 10, -3 }, { -17721, 10, -4 }, { -21295, 10, -4 }, { -2572, 10, -3 }, { 4418, 10, -3 }, { 15141, 10, -4 }, { 11456, 10, -4 }, { 34033, 10, -4 }, { 58596, 10, -4 }, { -22882, 10, -4 }, { -2468, 10, -4 }, { 29118, 10, -4 }, { 55398, 10, -4 }, { 48063, 10, -4 }, { 65526, 10, -4 }, { 63447, 10, -4 }, { 63822, 10, -4 }, { 74723, 10, -4 }, { 5262, 10, -3 }, { -42494, 10, -4 }, { -65549, 10, -4 }, { -50867, 10, -4 }, { -88552, 10, -4 }, { -73443, 10, -4 }, { -9256, 10, -3 } }, y { { 18423, 10, -4 }, { 157, 10, -3 }, { 11384, 10, -4 }, { -998, 10, -4 }, { -5084, 10, -4 }, { -7, 10, -3 }, { 495, 10, -4 }, { -12812, 10, -4 }, { 5794, 10, -4 }, { 15838, 10, -4 }, { 8437, 10, -4 }, { -14613, 10, -4 }, { 1082, 10, -4 }, { 12702, 10, -4 }, { -22716, 10, -4 }, { -19487, 10, -4 }, { -26239, 10, -4 }, { 28661, 10, -4 }, { -4808, 10, -4 }, { 5044, 10, -4 }, { 22389, 10, -4 }, { -34249, 10, -4 }, { -36022, 10, -4 }, { 38348, 10, -4 }, { 35212, 10, -4 }, { -28611, 10, -4 }, { -22395, 10, -4 }, { 2154, 10, -4 }, { -3097, 10, -4 }, { 904, 10, -3 }, { -1464, 10, -4 }, { 10674, 10, -4 }, { 5421, 10, -4 }, { 9312, 10, -4 }, { -7861, 10, -4 }, { -21886, 10, -4 }, { -21565, 10, -4 }, { -27702, 10, -4 }, { 31244, 10, -4 }, { -6736, 10, -4 }, { 20823, 10, -4 }, { -41845, 10, -4 }, { -44983, 10, -4 }, { 48328, 10, -4 }, { -39151, 10, -4 }, { -2682, 10, -3 }, { -26813, 10, -4 }, { -15713, 10, -4 }, { -32712, 10, -4 }, { -20948, 10, -4 }, { 42765, 10, -4 }, { -4606, 10, -4 }, { -8485, 10, -4 }, { 1338, 10, -3 }, { -5554, 10, -4 }, { 16033, 10, -4 }, { 6692, 10, -4 } }, z { { 12935, 10, -4 }, { 6396, 10, -4 }, { -4812, 10, -4 }, { 573, 10, -3 }, { -10443, 10, -4 }, { 2908, 10, -4 }, { 11441, 10, -4 }, { -2109, 10, -4 }, { -3482, 10, -4 }, { -4714, 10, -4 }, { 5849, 10, -4 }, { -9876, 10, -4 }, { 14119, 10, -4 }, { -1562, 10, -4 }, { -2214, 10, -4 }, { 10922, 10, -4 }, { -17587, 10, -4 }, { -9127, 10, -4 }, { 6556, 10, -4 }, { 5619, 10, -4 }, { -2825, 10, -4 }, { -9934, 10, -4 }, { -17617, 10, -4 }, { -10389, 10, -4 }, { -7238, 10, -4 }, { -1183, 10, -4 }, { 21491, 10, -4 }, { 6615, 10, -4 }, { 13776, 10, -4 }, { -5304, 10, -4 }, { 9019, 10, -4 }, { -10062, 10, -4 }, { -29, 10, -2 }, { 21142, 10, -4 }, { 20173, 10, -4 }, { 3649, 10, -4 }, { 15406, 10, -4 }, { -23666, 10, -4 }, { -11689, 10, -4 }, { 3568, 10, -4 }, { -618, 10, -4 }, { -9914, 10, -4 }, { -23629, 10, -4 }, { -13841, 10, -4 }, { 174, 10, -3 }, { -8659, 10, -4 }, { -6033, 10, -4 }, { 30092, 10, -4 }, { 25076, 10, -4 }, { 17526, 10, -4 }, { -8231, 10, -4 }, { 20217, 10, -4 }, { 23077, 10, -4 }, { -11401, 10, -4 }, { 14595, 10, -4 }, { -19343, 10, -4 }, { -6605, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3835900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1093696, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55851, 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 { "11135926 11 18131631159115811343", "11186622 174 18333167258639295704", "11719270 70 18201439155972708287", "11991303 11 18339642369068963903", "12107183 9 18410288112634988994", "12128747 34 17095797707705549201", "12422481 6 18261110807336826015", "12788726 201 17698165393849621718", "13383668 362 18268134539223349498", "13540713 5 18196925793953272142", "13583140 156 17970645179859509928", "13692114 37 17417799686874370839", "13911987 19 18128834091259973089", "14117953 113 18343308050567134060", "15131766 46 17462859996894901644", "15475509 8 13912610407204007770", "15849732 13 18410007711078283946", "16728300 4 17898555493889568226", "19301679 30 17972587794211634426", "19319366 153 18060420197225761975", "20511986 3 18198901603584802744", "20554085 129 17131829863278610642", "20715895 44 18342742935380573957", "20721686 124 18335699404444838007", "21304304 249 18271810069240823198", "21781055 127 17345495742164854632", "22149856 69 17345497950179536827", "22223350 30 17986661769856948691", "23559900 14 17774181071170584318", "23569917 315 18059584576515058319", "249057 3 18412266168581823436", "2838139 119 18333726936466012701", "3178227 256 18410578362235004339", "4017518 198 17704080595046189654", "4144715 1 17677063446419418825", "6058803 2 17979624960322835606", "6086070 43 17489026096885597299", "6371009 1 18273497853732874553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 1964, 10, -2 }, { 411, 10, -2 }, { 151, 10, -2 }, { 2742, 10, -2 }, { 22, 10, -2 }, { 14, 10, -2 }, { -231, 10, -2 }, { 643, 10, -2 }, { -693, 10, -2 }, { -213, 10, -2 }, { -31, 10, -2 }, { 82, 10, -2 }, { -209, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1395046, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 16, 15, 51, 57, 78, 71, 70, 55, 68, 65, 48, 33, 9, 2, 36, 10, 75, 27, 50, 32, 62, 52, 11, 5, 47, 25, 39, 24, 46, 20, 43, 59, 29, 6, 41, 44, 17, 3, 22, 66, 14, 72, 77, 19, 35, 49, 53, 61, 60, 30, 18, 37, 64, 23, 4, 42, 45, 76, 73, 38, 13, 7, 26, 74, 31, 21, 58, 56, 28, 40, 54, 34, 8, 69, 12, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.57", "10 0.09", "11 0.63", "12 0.18", "13 0.36", "14 0.12", "15 -0.15", "16 0.06", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "36 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.55", "8 0.12", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 16 26 27 hydrophobe", "6 10 14 18 21 24 25 rings", "6 28 29 30 31 32 33 rings", "6 4 5 8 9 11 12 rings", "6 8 12 15 17 22 23 rings" } } }, count { heavy-atom 33, 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 10 } } }