PC-Compounds ::= { { id { id cid 60339047 }, 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, 60 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 14, 22, 9, 10, 11, 6, 12, 42, 11, 17, 15, 17, 7, 8, 33, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 14, 43, 44, 15, 16, 45, 46, 18, 19, 47, 20, 21, 48, 21, 49, 23, 24, 50, 25, 26, 27, 51, 28, 52, 30, 53, 31, 54, 29, 55, 29, 56, 57, 32, 58, 32, 59, 60 }, order { single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 58, 59, 60 }, conformers { { x { { 63078, 10, -4 }, { -10699, 10, -4 }, { 30577, 10, -4 }, { -32646, 10, -4 }, { -50249, 10, -4 }, { 16789, 10, -4 }, { 7347, 10, -4 }, { 12678, 10, -4 }, { -7234, 10, -4 }, { -1898, 10, -4 }, { -24096, 10, -4 }, { 39955, 10, -4 }, { -27842, 10, -4 }, { 54288, 10, -4 }, { -41441, 10, -4 }, { -18723, 10, -4 }, { -45375, 10, -4 }, { -45571, 10, -4 }, { -23124, 10, -4 }, { -54866, 10, -4 }, { -36564, 10, -4 }, { 75192, 10, -4 }, { -66028, 10, -4 }, { -52899, 10, -4 }, { 81533, 10, -4 }, { 81181, 10, -4 }, { -75227, 10, -4 }, { -62097, 10, -4 }, { -7326, 10, -3 }, { 93862, 10, -4 }, { 93511, 10, -4 }, { 99851, 10, -4 }, { 15761, 10, -4 }, { 8437, 10, -4 }, { 9891, 10, -4 }, { 18931, 10, -4 }, { 13972, 10, -4 }, { -13657, 10, -4 }, { -8932, 10, -4 }, { -3081, 10, -4 }, { -4622, 10, -4 }, { 32159, 10, -4 }, { 3857, 10, -3 }, { 38528, 10, -4 }, { 55518, 10, -4 }, { 56351, 10, -4 }, { -8179, 10, -4 }, { -56038, 10, -4 }, { -16115, 10, -4 }, { -40083, 10, -4 }, { -67795, 10, -4 }, { -44355, 10, -4 }, { 76914, 10, -4 }, { 7672, 10, -3 }, { -83908, 10, -4 }, { -60581, 10, -4 }, { -80421, 10, -4 }, { 98801, 10, -4 }, { 98209, 10, -4 }, { 109458, 10, -4 } }, y { { 13782, 10, -4 }, { -1762, 10, -4 }, { 292, 10, -3 }, { 5481, 10, -4 }, { -10449, 10, -4 }, { 5929, 10, -4 }, { 2773, 10, -4 }, { -2171, 10, -4 }, { 5381, 10, -4 }, { 498, 10, -4 }, { -4876, 10, -4 }, { 10137, 10, -4 }, { -18201, 10, -4 }, { 6659, 10, -4 }, { -20558, 10, -4 }, { -2885, 10, -3 }, { 202, 10, -3 }, { -33771, 10, -4 }, { -41954, 10, -4 }, { 1279, 10, -3 }, { -44414, 10, -4 }, { 795, 10, -3 }, { 11442, 10, -4 }, { 24572, 10, -4 }, { 10292, 10, -4 }, { -328, 10, -4 }, { 21875, 10, -4 }, { 35006, 10, -4 }, { 33658, 10, -4 }, { 4356, 10, -4 }, { -6264, 10, -4 }, { -3922, 10, -4 }, { 16652, 10, -4 }, { -7755, 10, -4 }, { 8829, 10, -4 }, { 233, 10, -4 }, { -12895, 10, -4 }, { 2056, 10, -4 }, { 16131, 10, -4 }, { 10825, 10, -4 }, { -6102, 10, -4 }, { 5629, 10, -4 }, { 20981, 10, -4 }, { 7772, 10, -4 }, { -4204, 10, -4 }, { 9535, 10, -4 }, { -2722, 10, -3 }, { -35964, 10, -4 }, { -50207, 10, -4 }, { -54615, 10, -4 }, { 2429, 10, -4 }, { 25898, 10, -4 }, { 1673, 10, -3 }, { -2191, 10, -4 }, { 20837, 10, -4 }, { 44174, 10, -4 }, { 41782, 10, -4 }, { 6182, 10, -4 }, { -1266, 10, -3 }, { -8531, 10, -4 } }, z { { -51, 10, -3 }, { 4536, 10, -4 }, { 12868, 10, -4 }, { 98, 10, -3 }, { -3151, 10, -4 }, { 9061, 10, -4 }, { 20682, 10, -4 }, { -3267, 10, -4 }, { 16874, 10, -4 }, { -7016, 10, -4 }, { 1916, 10, -4 }, { 4406, 10, -4 }, { 448, 10, -4 }, { 8096, 10, -4 }, { -2155, 10, -4 }, { 147, 10, -3 }, { -153, 10, -3 }, { -3685, 10, -4 }, { -104, 10, -4 }, { -2615, 10, -4 }, { -2684, 10, -4 }, { -3167, 10, -4 }, { -10869, 10, -4 }, { 4587, 10, -4 }, { -15368, 10, -4 }, { 6329, 10, -4 }, { -11921, 10, -4 }, { 3535, 10, -4 }, { -472, 10, -3 }, { -18073, 10, -4 }, { 3624, 10, -4 }, { -8576, 10, -4 }, { 6883, 10, -4 }, { 23627, 10, -4 }, { 29466, 10, -4 }, { -11931, 10, -4 }, { -1279, 10, -4 }, { 25121, 10, -4 }, { 15503, 10, -4 }, { -10527, 10, -4 }, { -15344, 10, -4 }, { 22573, 10, -4 }, { 5377, 10, -4 }, { -6198, 10, -4 }, { 7018, 10, -4 }, { 18477, 10, -4 }, { 353, 10, -3 }, { -5711, 10, -4 }, { 69, 10, -3 }, { -3923, 10, -4 }, { -1669, 10, -3 }, { 1118, 10, -3 }, { -22802, 10, -4 }, { 16053, 10, -4 }, { -18364, 10, -4 }, { 9158, 10, -4 }, { -554, 10, -3 }, { -27572, 10, -4 }, { 1104, 10, -3 }, { -10677, 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 "0398B36700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 104555, 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 { 50924, 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 11891328764618454224", "10050765 1 18194959866946946336", "10165383 225 18411696548976968017", "10369192 42 14707204409550177322", "10411042 1 17906167710001481807", "10864689 126 18201432597895166898", "11135926 11 17417822733125262775", "11181472 205 18261117310508642636", "11200772 48 18409731772319615171", "11408170 132 18408608089750761244", "11411753 3 17843952861410958920", "11621639 183 17459472144583997733", "12013929 112 18337677412988277116", "12120059 9 17203317906921406694", "12841400 136 17203894081084251696", "13540713 4 17772735311426153441", "13757389 114 18410006646591033021", "150020 25 18060421331439609448", "15065858 18 18273495694503183608", "15152005 290 18410290269257451197", "15230672 131 18411412908872822034", "15276724 80 17458897146502707108", "15419008 91 17988065795373315488", "15439362 3 18195245521374683087", "1577012 14 17603861218027431720", "15890870 6 18338794517098119533", "16992610 120 18409451358252801117", "1768 4 14562536202255590436", "19841028 212 18339642236753477474", "20505436 4 17967807215941842531", "20721686 146 17387119876976051533", "21057603 95 17696201305309942305", "21792961 116 17918277545224689417", "21814621 53 18059005215933931160", "23522609 53 17894635863996418836", "23559900 14 18201996655137559339", "23576562 1 18262236758367343661", "24771750 20 18198337356709929575", "249057 3 18411418423178033832", "3986486 107 15840982253963956017", "4017518 198 18342734101203039495", "4107672 100 18409449219195277906", "4144715 1 18194396925556618632", "44280117 145 18265051525899336118", "44389302 135 18261944156813145698", "44802255 64 18334573521801468151", "44880568 143 18338517564484289720", "4625314 4 18411421726862089236", "5028188 123 18335425708027459900", "5265222 85 18267585900196227850", "57527295 17 16701738234354478715", "58083652 198 15267057086709842778", "58902169 19 17967254226423671260", "59682541 35 12035453835356185044", "6009941 240 18343866623695685598", "6691757 9 18412832378541899721", "9831232 110 18272660056828492742", "99344 41 18409729565640542806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63275, 10, -2 }, { 3064, 10, -2 }, { 416, 10, -2 }, { 13, 10, -1 }, { 796, 10, -1 }, { 414, 10, -2 }, { -13, 10, -2 }, { -1721, 10, -2 }, { 1227, 10, -2 }, { -1351, 10, -2 }, { 49, 10, -2 }, { 156, 10, -2 }, { -43, 10, -2 }, { -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 { 1381109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 34, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 66, 94, 44, 5, 26, 55, 27, 8, 62, 28, 41, 45, 80, 79, 86, 64, 29, 89, 95, 65, 85, 9, 90, 72, 30, 59, 83, 48, 76, 71, 70, 87, 51, 18, 36, 73, 22, 58, 77, 60, 14, 6, 23, 24, 92, 52, 54, 17, 11, 69, 39, 33, 12, 67, 31, 82, 20, 81, 34, 4, 84, 13, 53, 47, 40, 43, 74, 91, 57, 88, 7, 16, 21, 10, 56, 42, 2, 61, 68, 37, 63, 78, 3, 15, 25, 50, 75, 46, 38, 49, 19, 93, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.37", "11 0.41", "12 0.27", "14 0.28", "15 0.31", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.84", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.62", "42 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "9 0.37" } }, { 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 { 82, 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 1 acceptor", "1 3 cation", "1 3 donor", "3 2 4 11 cation", "3 4 5 17 cation", "6 13 15 16 18 19 21 rings", "6 2 6 7 8 9 10 rings", "6 20 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings", "6 4 5 11 13 15 17 rings" } } }, count { heavy-atom 32, 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 1 } } }