PC-Compounds ::= { { id { id cid 57345707 }, 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 }, element { cl, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34 }, aid2 { 30, 9, 15, 13, 26, 10, 11, 13, 12, 20, 47, 18, 26, 53, 33, 34, 10, 12, 35, 36, 37, 16, 17, 38, 39, 40, 14, 15, 19, 18, 41, 42, 43, 44, 45, 46, 21, 22, 48, 23, 49, 50, 22, 51, 52, 24, 25, 27, 54, 28, 55, 29, 30, 56, 30, 57, 31, 32, 33, 58, 34, 59, 60, 61 }, order { single, single, single, double, double, 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, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 10, below 35, parity counterclockwise, 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 }, conformers { { x { { 73712, 10, -4 }, { -1518, 10, -3 }, { -52828, 10, -4 }, { -2492, 10, -4 }, { -38409, 10, -4 }, { 7189, 10, -4 }, { -4584, 10, -4 }, { 45035, 10, -4 }, { -14856, 10, -4 }, { -2866, 10, -3 }, { -43269, 10, -4 }, { -7027, 10, -4 }, { -43675, 10, -4 }, { -37671, 10, -4 }, { -23814, 10, -4 }, { -4057, 10, -3 }, { -58099, 10, -4 }, { -18403, 10, -4 }, { -46117, 10, -4 }, { 14703, 10, -4 }, { -26869, 10, -4 }, { -40689, 10, -4 }, { 29471, 10, -4 }, { 37611, 10, -4 }, { 35013, 10, -4 }, { 2358, 10, -4 }, { 51293, 10, -4 }, { 48695, 10, -4 }, { 17173, 10, -4 }, { 56835, 10, -4 }, { 25097, 10, -4 }, { 23166, 10, -4 }, { 38853, 10, -4 }, { 37009, 10, -4 }, { -9324, 10, -4 }, { -32566, 10, -4 }, { -28049, 10, -4 }, { -37822, 10, -4 }, { -8493, 10, -4 }, { -10682, 10, -4 }, { -43105, 10, -4 }, { -30014, 10, -4 }, { -46437, 10, -4 }, { -61374, 10, -4 }, { -60079, 10, -4 }, { -64466, 10, -4 }, { 8649, 10, -4 }, { -569, 10, -2 }, { 13093, 10, -4 }, { 11162, 10, -4 }, { -23575, 10, -4 }, { -47256, 10, -4 }, { 781, 10, -4 }, { 33411, 10, -4 }, { 28771, 10, -4 }, { 57514, 10, -4 }, { 52874, 10, -4 }, { 20836, 10, -4 }, { 17604, 10, -4 }, { 45476, 10, -4 }, { 42174, 10, -4 } }, y { { -21203, 10, -4 }, { -2304, 10, -4 }, { -8329, 10, -4 }, { 46405, 10, -4 }, { -17233, 10, -4 }, { -20386, 10, -4 }, { 23003, 10, -4 }, { 31815, 10, -4 }, { -10826, 10, -4 }, { -14552, 10, -4 }, { -30881, 10, -4 }, { -23292, 10, -4 }, { -7011, 10, -4 }, { 6458, 10, -4 }, { 822, 10, -3 }, { -36181, 10, -4 }, { -31573, 10, -4 }, { 21037, 10, -4 }, { 17599, 10, -4 }, { -32283, 10, -4 }, { 32114, 10, -4 }, { 30399, 10, -4 }, { -29517, 10, -4 }, { -31129, 10, -4 }, { -25342, 10, -4 }, { 35142, 10, -4 }, { -28567, 10, -4 }, { -22781, 10, -4 }, { 33979, 10, -4 }, { -24393, 10, -4 }, { 44343, 10, -4 }, { 22535, 10, -4 }, { 42783, 10, -4 }, { 2195, 10, -3 }, { -5641, 10, -4 }, { -6115, 10, -4 }, { -22924, 10, -4 }, { -37276, 10, -4 }, { -31159, 10, -4 }, { -26998, 10, -4 }, { -46826, 10, -4 }, { -35151, 10, -4 }, { -31078, 10, -4 }, { -42021, 10, -4 }, { -27052, 10, -4 }, { -26563, 10, -4 }, { -13025, 10, -4 }, { 16473, 10, -4 }, { -4031, 10, -3 }, { -36171, 10, -4 }, { 4236, 10, -3 }, { 39052, 10, -4 }, { 14393, 10, -4 }, { -34357, 10, -4 }, { -24029, 10, -4 }, { -29856, 10, -4 }, { -19523, 10, -4 }, { 5342, 10, -3 }, { 14243, 10, -4 }, { 50569, 10, -4 }, { 13272, 10, -4 } }, z { { 3875, 10, -4 }, { 2733, 10, -4 }, { 12215, 10, -4 }, { -911, 10, -4 }, { -3843, 10, -4 }, { -3744, 10, -4 }, { -105, 10, -4 }, { -1773, 10, -4 }, { -8828, 10, -4 }, { -1441, 10, -3 }, { -2519, 10, -4 }, { -4747, 10, -4 }, { 4118, 10, -4 }, { 2553, 10, -4 }, { 1564, 10, -4 }, { 11509, 10, -4 }, { -5921, 10, -4 }, { 567, 10, -4 }, { 2407, 10, -4 }, { 5, 10, -3 }, { 263, 10, -4 }, { 1182, 10, -4 }, { 1015, 10, -4 }, { -10197, 10, -4 }, { 13115, 10, -4 }, { -783, 10, -4 }, { -9309, 10, -4 }, { 14005, 10, -4 }, { -1111, 10, -4 }, { 2793, 10, -4 }, { 3704, 10, -4 }, { -6257, 10, -4 }, { 3153, 10, -4 }, { -6362, 10, -4 }, { -1679, 10, -3 }, { -2025, 10, -3 }, { -21452, 10, -4 }, { -9562, 10, -4 }, { -12242, 10, -4 }, { 4893, 10, -4 }, { 12075, 10, -4 }, { 14191, 10, -4 }, { 19204, 10, -4 }, { -6372, 10, -4 }, { -15703, 10, -4 }, { 1424, 10, -4 }, { 3166, 10, -4 }, { 3159, 10, -4 }, { -7265, 10, -4 }, { 9689, 10, -4 }, { -664, 10, -4 }, { 981, 10, -4 }, { 476, 10, -4 }, { -19687, 10, -4 }, { 21915, 10, -4 }, { -18129, 10, -4 }, { 23496, 10, -4 }, { 784, 10, -3 }, { -10476, 10, -4 }, { 6791, 10, -4 }, { -10334, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036B06AB00000001" }, { 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 { 1096074, 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 { 60915, 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 { "10290309 65 18122336041611210308", "1100329 8 18266460910416049205", "12440605 4 18341060696229320545", "14020679 6 17971490515396367259", "14394314 77 17908425758317330112", "14937079 2 18267306418332658529", "15001296 14 18336266744033547388", "15274700 259 17533768313988473973", "15320467 1 18050850215299322660", "15351339 4 18335701685134833880", "17627616 140 18337676428971273868", "17852330 134 18195222612626243727", "19611394 137 18189352211294615419", "20028762 73 17908987951807173133", "20101258 96 18337962194662634811", "21033648 29 17630303295449048618", "21360443 120 18047192135924688148", "23559900 14 18339072692705665801", "373842 8 18411411834497202442", "4394409 98 17684365049356912749", "463206 1 18337397015715995672", "57676310 188 18335429019548251196", "5776283 40 17906472253099749428", "9961470 85 18341317916851354001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66404, 10, -2 }, { 1418, 10, -2 }, { 785, 10, -2 }, { 102, 10, -2 }, { 887, 10, -2 }, { 612, 10, -2 }, { 5, 10, -2 }, { -1187, 10, -2 }, { 178, 10, -2 }, { 382, 10, -2 }, { 14, 10, -2 }, { 2, 10, -1 }, { -72, 10, -2 }, { -55, 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 { 1421097, 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 { 3654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 37, 3, 5, 33, 43, 8, 56, 6, 59, 10, 17, 25, 42, 51, 66, 19, 69, 36, 40, 24, 58, 12, 70, 45, 68, 2, 38, 47, 61, 26, 60, 29, 62, 32, 65, 15, 64, 20, 34, 28, 35, 22, 54, 23, 39, 46, 21, 41, 13, 50, 30, 11, 44, 67, 4, 49, 48, 63, 55, 57, 14, 16, 52, 7, 18, 53, 31, 27, 9 } } } } }, 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 { "45", "1 -0.18", "10 0.3", "11 0.3", "12 0.27", "13 0.54", "14 0.09", "15 0.08", "18 0.12", "19 -0.15", "2 -0.36", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.54", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.57", "30 0.18", "31 -0.15", "32 -0.15", "33 0.16", "34 0.16", "4 -0.57", "47 0.36", "48 0.15", "5 -0.66", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.9", "60 0.15", "61 0.15", "7 -0.55", "8 -0.62", "9 0.28" } }, { 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 { 88, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 11 16 17 hydrophobe", "6 14 15 18 19 21 22 rings", "6 23 24 25 27 28 30 rings", "6 8 29 31 32 33 34 rings", "7 2 5 9 10 13 14 15 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }