PC-Compounds ::= { { id { id cid 54734369 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 14, 14, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 19, 12, 32, 17, 23, 13, 20, 24, 15, 9, 13, 25, 14, 15, 27, 11, 16, 12, 13, 15, 12, 17, 18, 19, 26, 21, 20, 28, 29, 22, 22, 30, 31, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 44333, 10, -4 }, { 14705, 10, -4 }, { -19701, 10, -4 }, { 16019, 10, -4 }, { -51474, 10, -4 }, { -4616, 10, -4 }, { 35457, 10, -4 }, { -7565, 10, -4 }, { 41804, 10, -4 }, { 14141, 10, -4 }, { 34435, 10, -4 }, { 20417, 10, -4 }, { 21803, 10, -4 }, { -21631, 10, -4 }, { -399, 10, -4 }, { 55602, 10, -4 }, { -27418, 10, -4 }, { -29714, 10, -4 }, { 5837, 10, -3 }, { -43583, 10, -4 }, { -41288, 10, -4 }, { -49369, 10, -4 }, { -15426, 10, -4 }, { -449, 10, -2 }, { 41073, 10, -4 }, { 63134, 10, -4 }, { -2382, 10, -4 }, { -25348, 10, -4 }, { 67964, 10, -4 }, { -45868, 10, -4 }, { -60167, 10, -4 }, { 5205, 10, -4 }, { -24044, 10, -4 }, { -9725, 10, -4 }, { -8965, 10, -4 }, { -52705, 10, -4 }, { -38579, 10, -4 }, { -39453, 10, -4 } }, y { { 16044, 10, -4 }, { 11975, 10, -4 }, { 25955, 10, -4 }, { -2553, 10, -3 }, { -15398, 10, -4 }, { -19719, 10, -4 }, { -14334, 10, -4 }, { 2077, 10, -4 }, { -4085, 10, -4 }, { -7117, 10, -4 }, { 4204, 10, -4 }, { 2824, 10, -4 }, { -16475, 10, -4 }, { 3729, 10, -4 }, { -908, 10, -3 }, { -817, 10, -4 }, { 1564, 10, -3 }, { -6701, 10, -4 }, { 10022, 10, -4 }, { -5223, 10, -4 }, { 1712, 10, -3 }, { 669, 10, -3 }, { 35496, 10, -4 }, { -27297, 10, -4 }, { -20324, 10, -4 }, { -6035, 10, -4 }, { 10077, 10, -4 }, { -15907, 10, -4 }, { 14704, 10, -4 }, { 26367, 10, -4 }, { 79, 10, -2 }, { 10058, 10, -4 }, { 4077, 10, -3 }, { 3066, 10, -3 }, { 42777, 10, -4 }, { -34301, 10, -4 }, { -25466, 10, -4 }, { -32126, 10, -4 } }, z { { 12162, 10, -4 }, { 15229, 10, -4 }, { -11131, 10, -4 }, { -14971, 10, -4 }, { 6772, 10, -4 }, { 6048, 10, -4 }, { -10167, 10, -4 }, { -237, 10, -3 }, { -3346, 10, -4 }, { 119, 10, -4 }, { 4833, 10, -4 }, { 671, 10, -3 }, { -8973, 10, -4 }, { -2292, 10, -4 }, { 1646, 10, -4 }, { -3675, 10, -4 }, { -6676, 10, -4 }, { 2228, 10, -4 }, { 4374, 10, -4 }, { 2362, 10, -4 }, { -654, 10, -3 }, { -2021, 10, -4 }, { -1434, 10, -4 }, { 1111, 10, -3 }, { -16138, 10, -4 }, { -9438, 10, -4 }, { -5944, 10, -4 }, { 5625, 10, -4 }, { 6063, 10, -4 }, { -9946, 10, -4 }, { -1939, 10, -4 }, { 15934, 10, -4 }, { 2776, 10, -4 }, { 6561, 10, -4 }, { -6413, 10, -4 }, { 14266, 10, -4 }, { 19866, 10, -4 }, { 2924, 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 "03432E2100000001" }, { 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 { 883011, 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 { 50819, 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 18338507664615938040", "10319926 262 18262502716291293922", "10366900 7 18270384028365883329", "10498660 4 18188765033730999861", "10591671 39 18335714874968980636", "11370993 144 18059025969220971731", "11595378 159 17749095669721213624", "12236239 1 16298384673625735282", "12403259 415 18273210937179994032", "12596602 18 17023180561323689288", "12730499 353 18273217499805833854", "12788726 201 16229180419715716866", "13402501 40 18412542132456116977", "15961568 22 18187086191503622044", "17138139 8 15866040346665482203", "17349148 13 16008753497937500107", "1768 85 17773027777229715408", "20645477 70 17632302233747922126", "21033648 29 18201424904870222664", "21792961 116 18271537442566154974", "22122407 14 16773809108183256577", "221357 26 18059286565808248936", "22440779 20 16893776701309843611", "2297311 6 18408329890683356717", "23402539 116 18187078472782018183", "23557571 272 18334582342930954111", "23559900 14 18263086513346167134", "469060 322 18115040648943096201", "5104073 3 18338798914078377962", "5281201 14 18059014969582905924", "59755656 215 18410854334846769366", "621550 34 18343587334530644903", "6442390 28 18408602574073385702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45845, 10, -2 }, { 1261, 10, -2 }, { 292, 10, -2 }, { 111, 10, -2 }, { 321, 10, -2 }, { 87, 10, -2 }, { 4, 10, -2 }, { 5, 10, -2 }, { 14, 10, -1 }, { -259, 10, -2 }, { -27, 10, -2 }, { 37, 10, -2 }, { -15, 10, -2 }, { 266, 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 { 9904, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2538, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 9, 5, 27, 17, 24, 19, 22, 7, 15, 12, 3, 23, 26, 13, 25, 4, 6, 18, 21, 16, 2, 10, 8, 20, 14 } } } } }, 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 { "32", "1 -0.08", "10 0.03", "11 -0.01", "12 0.12", "13 0.62", "14 0.12", "15 0.62", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.11", "2 -0.53", "20 0.08", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "25 0.37", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.45", "4 -0.57", "5 -0.36", "6 -0.57", "7 -0.49", "8 -0.55", "9 0.06" } }, { 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 { 5, 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 11 16 19 rings", "6 14 17 18 20 21 22 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 22 } } }