PC-Compounds ::= { { id { id cid 60218336 }, 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, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 22, 7, 8, 11, 9, 10, 12, 14, 22, 46, 24, 25, 27, 30, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 15, 16, 42, 43, 17, 18, 44, 20, 21, 19, 45, 19, 47, 48, 24, 49, 25, 50, 23, 26, 51, 52, 53, 54, 27, 55, 56, 28, 29, 57, 31, 58, 31, 59, 60 }, order { double, single, 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, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 { { 45345, 10, -4 }, { -23858, 10, -4 }, { 2539, 10, -4 }, { 24086, 10, -4 }, { -8176, 10, -3 }, { 34608, 10, -4 }, { -2027, 10, -3 }, { -12242, 10, -4 }, { -8885, 10, -4 }, { -599, 10, -4 }, { -35095, 10, -4 }, { 15261, 10, -4 }, { -48395, 10, -4 }, { 25855, 10, -4 }, { 17265, 10, -4 }, { -60085, 10, -4 }, { 38455, 10, -4 }, { 29866, 10, -4 }, { 4046, 10, -3 }, { -64827, 10, -4 }, { -66166, 10, -4 }, { 3359, 10, -3 }, { 27789, 10, -4 }, { -75593, 10, -4 }, { -76871, 10, -4 }, { 22246, 10, -4 }, { 3271, 10, -3 }, { 39724, 10, -4 }, { 49303, 10, -4 }, { 44, 10, -1 }, { 51543, 10, -4 }, { -28795, 10, -4 }, { -17233, 10, -4 }, { -9029, 10, -4 }, { -14836, 10, -4 }, { -12381, 10, -4 }, { -5906, 10, -4 }, { 8101, 10, -4 }, { -3109, 10, -4 }, { -33955, 10, -4 }, { -35417, 10, -4 }, { -48787, 10, -4 }, { -4954, 10, -3 }, { 9147, 10, -4 }, { 47183, 10, -4 }, { 14597, 10, -4 }, { 31432, 10, -4 }, { 50269, 10, -4 }, { -60307, 10, -4 }, { -62712, 10, -4 }, { 19821, 10, -4 }, { 35642, 10, -4 }, { -79667, 10, -4 }, { -81957, 10, -4 }, { 17653, 10, -4 }, { 14133, 10, -4 }, { 37921, 10, -4 }, { 55016, 10, -4 }, { 45364, 10, -4 }, { 5896, 10, -3 } }, y { { 1615, 10, -4 }, { 8865, 10, -4 }, { 19352, 10, -4 }, { 6398, 10, -4 }, { -18595, 10, -4 }, { -19175, 10, -4 }, { 16649, 10, -4 }, { 1169, 10, -4 }, { 26423, 10, -4 }, { 10428, 10, -4 }, { -42, 10, -4 }, { 25165, 10, -4 }, { 7441, 10, -4 }, { 18784, 10, -4 }, { 37523, 10, -4 }, { -1684, 10, -4 }, { 24761, 10, -4 }, { 43501, 10, -4 }, { 37119, 10, -4 }, { -3259, 10, -4 }, { -8556, 10, -4 }, { -1266, 10, -4 }, { -14238, 10, -4 }, { -11753, 10, -4 }, { -16814, 10, -4 }, { -23055, 10, -4 }, { -27316, 10, -4 }, { -39078, 10, -4 }, { -4272, 10, -3 }, { -23041, 10, -4 }, { -34603, 10, -4 }, { 22517, 10, -4 }, { 1, 10, 0 }, { -5982, 10, -4 }, { -4604, 10, -4 }, { 34209, 10, -4 }, { 31348, 10, -4 }, { 4262, 10, -4 }, { 16431, 10, -4 }, { -4991, 10, -4 }, { -8124, 10, -4 }, { 15814, 10, -4 }, { 11917, 10, -4 }, { 42618, 10, -4 }, { 20506, 10, -4 }, { 2762, 10, -4 }, { 53115, 10, -4 }, { 41781, 10, -4 }, { 1934, 10, -4 }, { -7571, 10, -4 }, { -11747, 10, -4 }, { -19518, 10, -4 }, { -13329, 10, -4 }, { -22398, 10, -4 }, { -31978, 10, -4 }, { -18023, 10, -4 }, { -45333, 10, -4 }, { -51862, 10, -4 }, { -16366, 10, -4 }, { -37242, 10, -4 } }, z { { -19212, 10, -4 }, { 5821, 10, -4 }, { 2805, 10, -4 }, { -10298, 10, -4 }, { -3929, 10, -4 }, { 9279, 10, -4 }, { -6096, 10, -4 }, { 10443, 10, -4 }, { -3063, 10, -4 }, { 14036, 10, -4 }, { 2938, 10, -4 }, { 2383, 10, -4 }, { 3868, 10, -4 }, { -4066, 10, -4 }, { 8533, 10, -4 }, { 1134, 10, -4 }, { -4366, 10, -4 }, { 8234, 10, -4 }, { 1785, 10, -4 }, { -11843, 10, -4 }, { 11581, 10, -4 }, { -17138, 10, -4 }, { -22553, 10, -4 }, { -13826, 10, -4 }, { 8549, 10, -4 }, { -11347, 10, -4 }, { -1347, 10, -4 }, { -3458, 10, -4 }, { 5941, 10, -4 }, { 18203, 10, -4 }, { 17007, 10, -4 }, { -9679, 10, -4 }, { -14299, 10, -4 }, { 275, 10, -3 }, { 19402, 10, -4 }, { 3834, 10, -4 }, { -12402, 10, -4 }, { 16615, 10, -4 }, { 22875, 10, -4 }, { -6801, 10, -4 }, { 10379, 10, -4 }, { -3203, 10, -4 }, { 13831, 10, -4 }, { 13661, 10, -4 }, { -9098, 10, -4 }, { -9879, 10, -4 }, { 13037, 10, -4 }, { 157, 10, -3 }, { -20224, 10, -4 }, { 21815, 10, -4 }, { -29654, 10, -4 }, { -28087, 10, -4 }, { -23758, 10, -4 }, { 16339, 10, -4 }, { -15792, 10, -4 }, { -5956, 10, -4 }, { -12134, 10, -4 }, { 4642, 10, -4 }, { 26647, 10, -4 }, { 24458, 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 "0396DBE000000002" }, { 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 { 967931, 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 { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319688 140 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-125, 10, -2 }, { -86, 10, -2 }, { -112, 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 { 129201, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3336, 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 { 2, 179, 233, 139, 250, 234, 239, 218, 18, 42, 83, 238, 160, 64, 124, 191, 19, 44, 253, 183, 225, 130, 154, 136, 185, 95, 248, 186, 91, 174, 241, 131, 204, 127, 132, 144, 165, 79, 70, 224, 194, 98, 242, 232, 45, 85, 213, 96, 209, 212, 17, 201, 197, 221, 251, 150, 216, 175, 158, 145, 170, 101, 206, 126, 235, 231, 151, 122, 190, 103, 187, 27, 116, 86, 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slist { "44", "1 -0.57", "10 0.37", "11 0.27", "12 0.1", "13 0.14", "14 0.12", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 0.57", "23 0.06", "24 0.16", "25 0.16", "26 0.14", "27 0.17", "28 -0.15", "29 -0.15", "3 -0.84", "30 0.16", "31 -0.15", "4 -0.55", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 102, 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 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 12 14 15 17 18 19 rings", "6 2 3 7 8 9 10 rings", "6 5 16 20 21 24 25 rings", "6 6 27 28 29 30 31 rings" } } }, count { heavy-atom 31, 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 8 } } }