PC-Compounds ::= { { id { id cid 53383451 }, 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, 61, 62, 63, 64, 65, 66 }, element { f, f, f, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 37, 37, 37, 16, 19, 22, 14, 15, 19, 16, 17, 18, 20, 21, 22, 27, 52, 12, 13, 16, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 20, 22, 47, 21, 23, 25, 24, 26, 28, 48, 30, 31, 49, 50, 51, 29, 53, 32, 33, 54, 29, 55, 56, 34, 57, 35, 58, 59, 60, 61, 62, 63, 64, 36, 65, 36, 66, 37 }, order { single, single, single, double, double, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 20, bottom 22, below 47, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -66609, 10, -4 }, { -52751, 10, -4 }, { -60783, 10, -4 }, { 3648, 10, -3 }, { 58722, 10, -4 }, { 5203, 10, -4 }, { 38506, 10, -4 }, { 13597, 10, -4 }, { -12232, 10, -4 }, { -4723, 10, -4 }, { 26746, 10, -4 }, { 40731, 10, -4 }, { 23288, 10, -4 }, { 42138, 10, -4 }, { 25052, 10, -4 }, { 26147, 10, -4 }, { 1572, 10, -4 }, { 1168, 10, -3 }, { 47456, 10, -4 }, { -1108, 10, -3 }, { -1317, 10, -4 }, { 1046, 10, -4 }, { 22138, 10, -4 }, { -22685, 10, -4 }, { 42794, 10, -4 }, { -3577, 10, -4 }, { -6613, 10, -4 }, { 19747, 10, -4 }, { 6899, 10, -4 }, { -21193, 10, -4 }, { -34996, 10, -4 }, { 5727, 10, -4 }, { -19082, 10, -4 }, { -32009, 10, -4 }, { -45814, 10, -4 }, { -4432, 10, -3 }, { -55884, 10, -4 }, { 20003, 10, -4 }, { 42828, 10, -4 }, { 48409, 10, -4 }, { 13073, 10, -4 }, { 29862, 10, -4 }, { 52374, 10, -4 }, { 35456, 10, -4 }, { 17892, 10, -4 }, { 22942, 10, -4 }, { 2432, 10, -4 }, { 32261, 10, -4 }, { 50586, 10, -4 }, { 40931, 10, -4 }, { 33782, 10, -4 }, { -7355, 10, -4 }, { -1359, 10, -3 }, { -8031, 10, -4 }, { 27935, 10, -4 }, { 5029, 10, -4 }, { -11701, 10, -4 }, { -36274, 10, -4 }, { 4452, 10, -4 }, { 14609, 10, -4 }, { 7734, 10, -4 }, { -20827, 10, -4 }, { -27926, 10, -4 }, { -18198, 10, -4 }, { -30642, 10, -4 }, { -55363, 10, -4 } }, y { { -18267, 10, -4 }, { -35008, 10, -4 }, { -26703, 10, -4 }, { 14696, 10, -4 }, { -42643, 10, -4 }, { 22798, 10, -4 }, { -31197, 10, -4 }, { 15737, 10, -4 }, { 24876, 10, -4 }, { 1948, 10, -4 }, { -4961, 10, -4 }, { -8172, 10, -4 }, { -13911, 10, -4 }, { -23045, 10, -4 }, { -28678, 10, -4 }, { 9446, 10, -4 }, { 8918, 10, -4 }, { 29421, 10, -4 }, { -40715, 10, -4 }, { 13165, 10, -4 }, { 33661, 10, -4 }, { 12133, 10, -4 }, { 38781, 10, -4 }, { 3737, 10, -4 }, { -49004, 10, -4 }, { 46994, 10, -4 }, { 2659, 10, -4 }, { 52041, 10, -4 }, { 56152, 10, -4 }, { -8776, 10, -4 }, { 7465, 10, -4 }, { -2516, 10, -4 }, { -5077, 10, -4 }, { -17563, 10, -4 }, { -1321, 10, -4 }, { -13835, 10, -4 }, { -23235, 10, -4 }, { -702, 10, -3 }, { -2271, 10, -4 }, { -5514, 10, -4 }, { -12164, 10, -4 }, { -11433, 10, -4 }, { -2519, 10, -3 }, { -2589, 10, -3 }, { -31647, 10, -4 }, { -34734, 10, -4 }, { -1857, 10, -4 }, { 36361, 10, -4 }, { -56202, 10, -4 }, { -42595, 10, -4 }, { -54591, 10, -4 }, { -668, 10, -3 }, { 50288, 10, -4 }, { 13192, 10, -4 }, { 59178, 10, -4 }, { 66455, 10, -4 }, { -11788, 10, -4 }, { 17171, 10, -4 }, { -1818, 10, -4 }, { 3284, 10, -4 }, { -12983, 10, -4 }, { -4293, 10, -4 }, { -1179, 10, -4 }, { -15697, 10, -4 }, { -27254, 10, -4 }, { 1666, 10, -4 } }, z { { 1409, 10, -3 }, { 13398, 10, -4 }, { -5022, 10, -4 }, { 7847, 10, -4 }, { 2948, 10, -4 }, { -21617, 10, -4 }, { 2718, 10, -4 }, { 2653, 10, -4 }, { 1026, 10, -3 }, { -24561, 10, -4 }, { -424, 10, -4 }, { -5765, 10, -4 }, { 11508, 10, -4 }, { -8892, 10, -4 }, { 8028, 10, -4 }, { 3617, 10, -4 }, { -2503, 10, -4 }, { 6592, 10, -4 }, { 7591, 10, -4 }, { 4824, 10, -4 }, { 986, 10, -3 }, { -17168, 10, -4 }, { 6982, 10, -4 }, { 5458, 10, -4 }, { 19292, 10, -4 }, { 13582, 10, -4 }, { -38871, 10, -4 }, { 10668, 10, -4 }, { 13986, 10, -4 }, { 11437, 10, -4 }, { 63, 10, -4 }, { -46156, 10, -4 }, { -42954, 10, -4 }, { 12018, 10, -4 }, { 644, 10, -4 }, { 6622, 10, -4 }, { 7246, 10, -4 }, { -8781, 10, -4 }, { -1477, 10, -3 }, { 1623, 10, -4 }, { 15022, 10, -4 }, { 19954, 10, -4 }, { -12124, 10, -4 }, { -17108, 10, -4 }, { 272, 10, -4 }, { 16858, 10, -4 }, { -1196, 10, -4 }, { 3951, 10, -4 }, { 21987, 10, -4 }, { 27951, 10, -4 }, { 16631, 10, -4 }, { -19884, 10, -4 }, { 16266, 10, -4 }, { -41577, 10, -4 }, { 10818, 10, -4 }, { 16856, 10, -4 }, { 15776, 10, -4 }, { -4659, 10, -4 }, { -57008, 10, -4 }, { -43419, 10, -4 }, { -43611, 10, -4 }, { -53735, 10, -4 }, { -37793, 10, -4 }, { -404, 10, -2 }, { 16736, 10, -4 }, { -3597, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E911B00000001" }, { 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 { 1051774, 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 { 50777, 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 { "10305334 12 16683720291542624114", "11093857 51 17461738477595860894", "11445158 3 17826213371327632076", "11578080 2 17460845562485340053", "11763715 3 18193586422093437056", "12107183 9 18200334134429367833", "12128747 34 18334565868175320597", "12202916 173 17769924685376770469", "12422481 6 16988285266113875695", "12608794 3 17261561476358374009", "12633046 712 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0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 80, 28, 30, 6, 67, 64, 36, 74, 60, 40, 20, 32, 94, 77, 72, 46, 92, 53, 27, 89, 81, 61, 48, 49, 70, 96, 42, 56, 5, 91, 23, 15, 16, 65, 95, 83, 26, 88, 78, 71, 34, 82, 14, 37, 54, 75, 12, 45, 4, 19, 22, 76, 3, 25, 84, 31, 86, 87, 44, 35, 51, 9, 68, 17, 57, 39, 13, 43, 41, 69, 52, 7, 90, 62, 38, 8, 97, 10, 58, 18, 24, 66, 85, 11, 63, 33, 2, 93, 59, 29, 50, 47, 55, 73, 21 } } } } }, 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 { "42", "1 -0.34", "10 -0.73", "11 0.06", "14 0.3", "15 0.3", "16 0.57", "17 0.42", "18 0.12", "19 0.57", "2 -0.34", "20 0.3", "21 0.18", "22 0.57", "23 -0.15", "24 0.09", "25 0.06", "26 -0.15", "27 0.3", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "34 -0.15", "35 -0.15", "36 -0.14", "37 1.16", "4 -0.57", "48 0.15", "5 -0.57", "52 0.37", "53 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "65 0.15", "66 0.15", "7 -0.66", "8 -0.48", "9 -0.63" } }, { 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 { 96, 10, -1 } }, { 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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "3 27 32 33 hydrophobe", "6 18 21 23 26 28 29 rings", "6 24 30 31 34 35 36 rings", "6 7 11 12 13 14 15 rings", "6 8 9 17 18 20 21 rings" } } }, count { heavy-atom 37, 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 5 } } }