PC-Compounds ::= { { id { id cid 70538427 }, 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 }, element { o, o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 25, 28, 26, 29, 27, 30, 9, 10, 13, 11, 12, 15, 16, 18, 44, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 39, 40, 16, 41, 42, 17, 19, 43, 20, 21, 45, 22, 46, 47, 48, 49, 50, 51, 52, 23, 24, 26, 53, 25, 54, 27, 27, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 43, right 19, rtop 22, rbottom 46, parity any, type planar } }, 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 }, conformers { { x { { 864, 10, -3 }, { -74307, 10, -4 }, { 75506, 10, -4 }, { 44657, 10, -4 }, { 70709, 10, -4 }, { -3626, 10, -3 }, { -8166, 10, -4 }, { -76634, 10, -4 }, { -31378, 10, -4 }, { -26419, 10, -4 }, { -18152, 10, -4 }, { -12932, 10, -4 }, { -49164, 10, -4 }, { -56577, 10, -4 }, { 4919, 10, -4 }, { -70004, 10, -4 }, { 15094, 10, -4 }, { -89612, 10, -4 }, { 27738, 10, -4 }, { -91141, 10, -4 }, { -10062, 10, -3 }, { 38992, 10, -4 }, { 36537, 10, -4 }, { 52099, 10, -4 }, { 62753, 10, -4 }, { 4719, 10, -3 }, { 60298, 10, -4 }, { 77141, 10, -4 }, { 43977, 10, -4 }, { 75117, 10, -4 }, { -38637, 10, -4 }, { -30059, 10, -4 }, { -24965, 10, -4 }, { -29751, 10, -4 }, { -14439, 10, -4 }, { -19604, 10, -4 }, { -13916, 10, -4 }, { -5834, 10, -4 }, { -55472, 10, -4 }, { -48046, 10, -4 }, { -58339, 10, -4 }, { -5083, 10, -3 }, { 12266, 10, -4 }, { -72549, 10, -4 }, { -90416, 10, -4 }, { 30331, 10, -4 }, { -100833, 10, -4 }, { -83293, 10, -4 }, { -90376, 10, -4 }, { -110512, 10, -4 }, { -9969, 10, -3 }, { -100153, 10, -4 }, { 26478, 10, -4 }, { 53442, 10, -4 }, { 72715, 10, -4 }, { 73457, 10, -4 }, { 879, 10, -2 }, { 53482, 10, -4 }, { 35841, 10, -4 }, { 4198, 10, -3 }, { 83447, 10, -4 }, { 78611, 10, -4 }, { 6707, 10, -3 } }, y { { -34339, 10, -4 }, { -2175, 10, -4 }, { -5982, 10, -4 }, { 30648, 10, -4 }, { 2128, 10, -3 }, { -12885, 10, -4 }, { -18804, 10, -4 }, { 14124, 10, -4 }, { -26367, 10, -4 }, { -2813, 10, -4 }, { -29098, 10, -4 }, { -5018, 10, -4 }, { -10437, 10, -4 }, { 84, 10, -3 }, { -22674, 10, -4 }, { 3852, 10, -4 }, { -12051, 10, -4 }, { 18803, 10, -4 }, { -14891, 10, -4 }, { 33683, 10, -4 }, { 1071, 10, -3 }, { -5418, 10, -4 }, { 8305, 10, -4 }, { -10173, 10, -4 }, { -1208, 10, -4 }, { 17271, 10, -4 }, { 12515, 10, -4 }, { -20141, 10, -4 }, { 37554, 10, -4 }, { 24887, 10, -4 }, { -33902, 10, -4 }, { -27539, 10, -4 }, { -3132, 10, -4 }, { 73, 10, -2 }, { -39008, 10, -4 }, { -29153, 10, -4 }, { -3367, 10, -4 }, { 237, 10, -3 }, { -19403, 10, -4 }, { -8352, 10, -4 }, { -1825, 10, -4 }, { 10163, 10, -4 }, { -2548, 10, -4 }, { 18119, 10, -4 }, { 17328, 10, -4 }, { -2472, 10, -3 }, { 37382, 10, -4 }, { 39439, 10, -4 }, { 35751, 10, -4 }, { 14051, 10, -4 }, { 6, 10, -3 }, { 11678, 10, -4 }, { 12392, 10, -4 }, { -20936, 10, -4 }, { -2506, 10, -3 }, { -24274, 10, -4 }, { -2215, 10, -3 }, { 36764, 10, -4 }, { 33575, 10, -4 }, { 48109, 10, -4 }, { 31897, 10, -4 }, { 16068, 10, -4 }, { 29801, 10, -4 } }, z { { 1224, 10, -4 }, { 1361, 10, -3 }, { 15, 10, -3 }, { 451, 10, -4 }, { 1137, 10, -4 }, { -1939, 10, -4 }, { -2954, 10, -4 }, { -2745, 10, -4 }, { 1257, 10, -4 }, { 224, 10, -3 }, { -587, 10, -3 }, { -4663, 10, -4 }, { 4491, 10, -4 }, { -261, 10, -3 }, { -161, 10, -4 }, { 3812, 10, -4 }, { 1164, 10, -4 }, { 15, 10, -2 }, { -2206, 10, -4 }, { -1398, 10, -4 }, { -5233, 10, -4 }, { -134, 10, -3 }, { -848, 10, -4 }, { -1002, 10, -4 }, { -172, 10, -4 }, { -17, 10, -4 }, { 321, 10, -4 }, { -397, 10, -4 }, { -12011, 10, -4 }, { 14208, 10, -4 }, { -2028, 10, -4 }, { 12096, 10, -4 }, { 13124, 10, -4 }, { -3, 10, -2 }, { -3063, 10, -4 }, { -16746, 10, -4 }, { -15466, 10, -4 }, { -959, 10, -4 }, { 3772, 10, -4 }, { 15213, 10, -4 }, { -13108, 10, -4 }, { -2447, 10, -4 }, { 5442, 10, -4 }, { -11149, 10, -4 }, { 12338, 10, -4 }, { -6083, 10, -4 }, { 2106, 10, -4 }, { 3632, 10, -4 }, { -12131, 10, -4 }, { -1933, 10, -4 }, { -284, 10, -3 }, { -16138, 10, -4 }, { -1282, 10, -4 }, { -1389, 10, -4 }, { 8333, 10, -4 }, { -9848, 10, -4 }, { -44, 10, -4 }, { -17381, 10, -4 }, { -18159, 10, -4 }, { -9972, 10, -4 }, { 13198, 10, -4 }, { 19669, 10, -4 }, { 19769, 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 "043454BB00000036" }, { 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 { 971412, 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 { 50756, 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 18113338584037972779", "10280341 67 18201427129726916944", "10625338 131 18337383838635344097", "125118 31 18335143111025463637", "13248334 5 18051978018110234751", "13668630 136 10159699080049730395", "14117953 113 18341619196074493932", "14251757 52 18335136480191772041", "15183329 4 15482400810500566858", "1577012 14 18271241729140277638", "15840311 113 18408044008911815334", "16087824 20 18410294710285186324", "16989713 51 17273685650620118007", "17686467 74 18113620102486199373", "1818759 1 8502368949826405905", "18335252 114 18343579629369501422", "19302320 297 18187365462776824980", "20691028 202 18339077194005406645", "20721686 124 18059860519985478734", "21585482 111 18191023409794093957", "21647283 7 18114188562054857297", "21792934 111 18273206492563881338", "23524908 199 17703232793823304734", "24771293 8 18334858329757015181", "2851757 15 18409452484204158531", "3711267 37 18130235882875985193", "4073 2 17970629808815629450", "4169191 19 18341051818954269593", "54039377 194 8718823194121526659", "57676310 108 12830036731460890328", "6327066 14 18343020000064655775", "636775 8 9079119981241039929", "99344 41 18410575072554111357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5731, 10, -1 }, { 3207, 10, -2 }, { 407, 10, -2 }, { 82, 10, -2 }, { 4969, 10, -2 }, { 162, 10, -2 }, { -9, 10, -2 }, { 269, 10, -1 }, { -261, 10, -2 }, { -174, 10, -2 }, { 46, 10, -2 }, { -16, 10, -2 }, { 32, 10, -2 }, { 67, 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 { 1168353, 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 { 3337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 54, 3, 23, 48, 69, 26, 39, 53, 27, 11, 47, 64, 18, 51, 17, 44, 30, 58, 15, 9, 32, 35, 21, 55, 65, 22, 25, 20, 6, 33, 19, 16, 10, 43, 13, 50, 41, 31, 57, 36, 61, 46, 37, 45, 8, 63, 1, 68, 14, 52, 42, 2, 12, 34, 62, 38, 24, 28, 29, 40, 56, 67, 7, 49, 60, 59, 66, 5, 4 } } } } }, 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 { "33", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.27", "14 0.06", "15 0.62", "16 0.57", "17 -0.14", "18 0.3", "19 -0.18", "2 -0.57", "22 0.03", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "43 0.15", "44 0.37", "46 0.15", "5 -0.36", "53 0.15", "54 0.15", "6 -0.81", "7 -0.66", "8 -0.73", "9 0.27" } }, { 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 { 122, 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 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "3 18 20 21 hydrophobe", "6 22 23 24 25 26 27 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }