PC-Compounds ::= { { id { id cid 57400245 }, 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 }, element { s, o, o, o, 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, 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, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 4, 5, 20, 15, 11, 12, 8, 15, 48, 9, 10, 15, 30, 13, 14, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 19, 49, 50, 51, 52, 21, 22, 23, 25, 24, 53, 26, 27, 26, 54, 28, 55, 56, 29, 57, 29, 58, 59 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -28734, 10, -4 }, { 2251, 10, -3 }, { -28596, 10, -4 }, { -32667, 10, -4 }, { -13485, 10, -4 }, { 37465, 10, -4 }, { 14212, 10, -4 }, { 4954, 10, -3 }, { 9044, 10, -4 }, { 2844, 10, -4 }, { -2704, 10, -4 }, { -8792, 10, -4 }, { 59056, 10, -4 }, { 55262, 10, -4 }, { 24985, 10, -4 }, { 68279, 10, -4 }, { 69729, 10, -4 }, { 81246, 10, -4 }, { 79795, 10, -4 }, { -38881, 10, -4 }, { -41798, 10, -4 }, { -43975, 10, -4 }, { -49999, 10, -4 }, { -52039, 10, -4 }, { -36758, 10, -4 }, { -5504, 10, -3 }, { -52917, 10, -4 }, { -39759, 10, -4 }, { -47823, 10, -4 }, { 18309, 10, -4 }, { 46526, 10, -4 }, { 5901, 10, -4 }, { 17065, 10, -4 }, { 6494, 10, -4 }, { -844, 10, -4 }, { -6468, 10, -4 }, { 487, 10, -4 }, { -569, 10, -3 }, { -16664, 10, -4 }, { 65131, 10, -4 }, { 53135, 10, -4 }, { 54253, 10, -4 }, { 48969, 10, -4 }, { 63124, 10, -4 }, { 71043, 10, -4 }, { 71754, 10, -4 }, { 71177, 10, -4 }, { 38412, 10, -4 }, { 85987, 10, -4 }, { 88239, 10, -4 }, { 77197, 10, -4 }, { 89636, 10, -4 }, { -41856, 10, -4 }, { -55996, 10, -4 }, { -30102, 10, -4 }, { -61362, 10, -4 }, { -59195, 10, -4 }, { -35725, 10, -4 }, { -50137, 10, -4 } }, y { { -20526, 10, -4 }, { 17004, 10, -4 }, { -32402, 10, -4 }, { -21145, 10, -4 }, { -12778, 10, -4 }, { -698, 10, -4 }, { -5348, 10, -4 }, { 7128, 10, -4 }, { -8986, 10, -4 }, { -62, 10, -4 }, { -18682, 10, -4 }, { -9912, 10, -4 }, { 132, 10, -4 }, { 10697, 10, -4 }, { 498, 10, -3 }, { -10308, 10, -4 }, { 15559, 10, -4 }, { -4261, 10, -4 }, { 4096, 10, -4 }, { -8495, 10, -4 }, { 4, 10, -1 }, { -11968, 10, -4 }, { 13101, 10, -4 }, { -3019, 10, -4 }, { 7664, 10, -4 }, { 9438, 10, -4 }, { 25597, 10, -4 }, { 20121, 10, -4 }, { 2907, 10, -3 }, { -14344, 10, -4 }, { 16523, 10, -4 }, { 104, 10, -4 }, { -13466, 10, -4 }, { 1847, 10, -4 }, { 9532, 10, -4 }, { -20468, 10, -4 }, { -28274, 10, -4 }, { -19244, 10, -4 }, { -5394, 10, -4 }, { 769, 10, -3 }, { -4726, 10, -4 }, { 2206, 10, -4 }, { 18617, 10, -4 }, { -16068, 10, -4 }, { -17464, 10, -4 }, { 21965, 10, -4 }, { 2182, 10, -3 }, { -10808, 10, -4 }, { 1803, 10, -4 }, { -12442, 10, -4 }, { -247, 10, -3 }, { 832, 10, -3 }, { -21535, 10, -4 }, { -572, 10, -3 }, { 1486, 10, -4 }, { 16276, 10, -4 }, { 32752, 10, -4 }, { 22879, 10, -4 }, { 38775, 10, -4 } }, z { { -4269, 10, -4 }, { 647, 10, -4 }, { 3989, 10, -4 }, { -18177, 10, -4 }, { -3153, 10, -4 }, { -1522, 10, -4 }, { 1488, 10, -4 }, { -32, 10, -2 }, { -12441, 10, -4 }, { 10244, 10, -4 }, { -11617, 10, -4 }, { 10721, 10, -4 }, { -12959, 10, -4 }, { 10556, 10, -4 }, { 257, 10, -4 }, { -6681, 10, -4 }, { 10501, 10, -4 }, { -1318, 10, -4 }, { 11353, 10, -4 }, { 3722, 10, -4 }, { -1985, 10, -4 }, { 16238, 10, -4 }, { 5102, 10, -4 }, { 23207, 10, -4 }, { -14571, 10, -4 }, { 17688, 10, -4 }, { -606, 10, -4 }, { -20091, 10, -4 }, { -13122, 10, -4 }, { 6274, 10, -4 }, { -8029, 10, -4 }, { -17746, 10, -4 }, { -1843, 10, -3 }, { 20409, 10, -4 }, { 6375, 10, -4 }, { -21743, 10, -4 }, { -738, 10, -3 }, { 15567, 10, -4 }, { 16784, 10, -4 }, { -18103, 10, -4 }, { -20832, 10, -4 }, { 17447, 10, -4 }, { 14842, 10, -4 }, { 1085, 10, -4 }, { -1453, 10, -3 }, { 1843, 10, -4 }, { 19399, 10, -4 }, { -1177, 10, -4 }, { -9137, 10, -4 }, { 82, 10, -3 }, { 19751, 10, -4 }, { 13745, 10, -4 }, { 20911, 10, -4 }, { 32955, 10, -4 }, { -2046, 10, -3 }, { 23315, 10, -4 }, { 4665, 10, -4 }, { -29792, 10, -4 }, { -17415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BDBB500000003" }, { 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 { 635212, 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 { 40642, 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 { "10165383 225 18271533018575708723", "105312 117 18343863307933616623", "10554248 39 16988850484480000356", "10835480 77 17774996934547449288", "11135926 11 17775010050844951230", "11273773 118 17022896814045385846", "11315181 36 9583517607841813619", "11973863 73 17676755480648480930", "12422481 6 18334017189917929460", "12596602 18 15430040988802037661", "14849402 71 16299533715148906700", "14856354 85 16732993041230964435", "14950920 106 16660937685192633665", "15021287 119 17749390407688927028", "15183329 4 18201998811812417806", "15799311 1 14851605466934419666", "17093844 174 18202278130415073578", "17780758 139 16225765220830294793", "18335252 98 11097859580158234768", "20281389 69 18341896298726855240", "20511986 3 17417801873460785662", "21033648 29 18336271133104813757", "21756936 100 18113334206917503195", "21859007 373 18341325609807310692", "21927370 108 18190745435352879179", "23198884 109 17561363985338142845", "23522609 53 15864653677961408054", "23559900 14 17275098462214121634", "2838139 119 17988923349348271592", "32027 91 16198495082004356262", "397638 26 18411418393271206800", "4015057 19 16343130450290233402", "4169191 19 17346030208212284592", "4280585 95 12463284770074171539", "444769 64 18412543185224095330", "445580 167 7997963584248660666", "484985 159 9655575236867364189", "4938544 92 15936400101449883581", "504843 32 17489584605938495326", "58083652 198 15936687172679232350", "6086070 43 17417796366695391002", "6431902 208 10809342230585638549", "70634741 139 12175607508374061324", "7226269 152 18060139825390585720", "9896288 288 17676212356000327835", "9996256 80 13695865939869200056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57309, 10, -2 }, { 2137, 10, -2 }, { 258, 10, -2 }, { 179, 10, -2 }, { 4191, 10, -2 }, { 3, 10, -2 }, { 13, 10, -2 }, { 784, 10, -2 }, { 45, 10, -1 }, { -446, 10, -2 }, { -77, 10, -2 }, { -206, 10, -2 }, { 9, 10, -2 }, { 206, 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 { 1203795, 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 { 3206, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 91, 145, 114, 206, 135, 107, 187, 126, 18, 186, 188, 16, 164, 196, 80, 209, 193, 194, 41, 46, 177, 133, 110, 79, 48, 185, 210, 67, 120, 31, 169, 51, 118, 197, 184, 38, 36, 144, 72, 93, 200, 134, 117, 153, 12, 101, 45, 108, 90, 203, 81, 168, 92, 85, 104, 172, 109, 78, 140, 116, 88, 181, 17, 73, 136, 207, 19, 124, 163, 205, 199, 190, 192, 87, 198, 69, 5, 15, 128, 68, 26, 202, 125, 28, 71, 44, 204, 162, 103, 9, 195, 131, 58, 30, 13, 167, 183, 7, 155, 132, 121, 113, 1, 170, 59, 139, 154, 89, 102, 171, 74, 152, 54, 94, 182, 165, 122, 166, 208, 176, 111, 86, 96, 11, 127, 57, 146, 35, 40, 143, 52, 66, 32, 20, 160, 49, 175, 161, 60, 95, 33, 137, 77, 39, 179, 99, 56, 37, 22, 14, 29, 178, 119, 98, 75, 173, 191, 211, 65, 142, 159, 100, 76, 64, 115, 55, 149, 47, 43, 70, 112, 6, 158, 150, 151, 82, 156, 189, 174, 148, 84, 123, 27, 129, 147, 8, 4, 105, 25, 141, 42, 201, 138, 2, 34, 63, 97, 23, 24, 180, 130, 61, 21, 83, 157, 53, 50, 10, 106, 62 } } } } }, 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 { "27", "1 1.45", "11 0.36", "12 0.36", "15 0.57", "2 -0.57", "20 -0.01", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "4 -0.65", "48 0.37", "5 -0.85", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 0.06", "8 0.3" } }, { 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 { 76, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 20 21 22 23 24 26 rings", "6 21 23 25 27 28 29 rings", "6 5 7 9 10 11 12 rings", "7 8 13 14 16 17 18 19 rings" } } }, count { heavy-atom 29, 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 2 } } }