PC-Compounds ::= { { id { id cid 56691918 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 24, 26, 29, 7, 8, 12, 9, 10, 13, 18, 24, 54, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 38, 39, 40, 18, 19, 20, 41, 42, 43, 44, 45, 46, 47, 48, 49, 25, 22, 50, 23, 51, 22, 23, 24, 52, 53, 26, 55, 27, 28, 56, 29, 57, 58 }, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 18, ltop 6, lbottom 13, right 25, rtop 26, rbottom 55, parity same, 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 }, conformers { { x { { -27565, 10, -4 }, { -4686, 10, -4 }, { -5399, 10, -4 }, { -39194, 10, -4 }, { -32444, 10, -4 }, { -5243, 10, -4 }, { -37591, 10, -4 }, { -30028, 10, -4 }, { -40539, 10, -4 }, { -32572, 10, -4 }, { 57487, 10, -4 }, { -36848, 10, -4 }, { -26526, 10, -4 }, { 42855, 10, -4 }, { 65067, 10, -4 }, { 64798, 10, -4 }, { 60251, 10, -4 }, { -18489, 10, -4 }, { 35167, 10, -4 }, { 36861, 10, -4 }, { 15489, 10, -4 }, { 21484, 10, -4 }, { 23177, 10, -4 }, { 907, 10, -4 }, { -24851, 10, -4 }, { -18681, 10, -4 }, { -24924, 10, -4 }, { -14828, 10, -4 }, { -3137, 10, -4 }, { -27412, 10, -4 }, { -44538, 10, -4 }, { -3138, 10, -3 }, { -19589, 10, -4 }, { -38863, 10, -4 }, { -51053, 10, -4 }, { -4246, 10, -3 }, { -2517, 10, -3 }, { -38424, 10, -4 }, { -26693, 10, -4 }, { -43955, 10, -4 }, { 75736, 10, -4 }, { 64371, 10, -4 }, { 61131, 10, -4 }, { 75594, 10, -4 }, { 61172, 10, -4 }, { 63257, 10, -4 }, { 70989, 10, -4 }, { 55383, 10, -4 }, { 56509, 10, -4 }, { 39574, 10, -4 }, { 42377, 10, -4 }, { 15647, 10, -4 }, { 18986, 10, -4 }, { 102, 10, -4 }, { -35525, 10, -4 }, { -35429, 10, -4 }, { -15933, 10, -4 }, { 7092, 10, -4 } }, y { { 1087, 10, -4 }, { 13891, 10, -4 }, { -345, 10, -2 }, { 32459, 10, -4 }, { 9657, 10, -4 }, { -788, 10, -3 }, { 33838, 10, -4 }, { 22204, 10, -4 }, { 20585, 10, -4 }, { 8637, 10, -4 }, { 6964, 10, -4 }, { 45264, 10, -4 }, { 628, 10, -4 }, { 6234, 10, -4 }, { -6724, 10, -4 }, { 15974, 10, -4 }, { 12943, 10, -4 }, { -10334, 10, -4 }, { 17873, 10, -4 }, { -6081, 10, -4 }, { 4882, 10, -4 }, { 17196, 10, -4 }, { -6756, 10, -4 }, { 4155, 10, -4 }, { -2178, 10, -3 }, { -33821, 10, -4 }, { -45624, 10, -4 }, { -54101, 10, -4 }, { -46872, 10, -4 }, { 37128, 10, -4 }, { 41399, 10, -4 }, { 21055, 10, -4 }, { 25163, 10, -4 }, { 21669, 10, -4 }, { 17773, 10, -4 }, { 4816, 10, -4 }, { 1433, 10, -4 }, { 4432, 10, -3 }, { 49025, 10, -4 }, { 52805, 10, -4 }, { -5374, 10, -4 }, { -11499, 10, -4 }, { -13652, 10, -4 }, { 16289, 10, -4 }, { 26309, 10, -4 }, { 12189, 10, -4 }, { 13217, 10, -4 }, { 6945, 10, -4 }, { 23199, 10, -4 }, { 2759, 10, -3 }, { -15414, 10, -4 }, { 26364, 10, -4 }, { -16498, 10, -4 }, { -15299, 10, -4 }, { -22545, 10, -4 }, { -47918, 10, -4 }, { -64213, 10, -4 }, { -48985, 10, -4 } }, z { { 2494, 10, -3 }, { 12992, 10, -4 }, { -4563, 10, -4 }, { -12251, 10, -4 }, { 3868, 10, -4 }, { 4818, 10, -4 }, { 2288, 10, -4 }, { -17405, 10, -4 }, { 9277, 10, -4 }, { -10781, 10, -4 }, { -2813, 10, -4 }, { -18913, 10, -4 }, { 12669, 10, -4 }, { -12, 10, -4 }, { -2529, 10, -4 }, { 7616, 10, -4 }, { -16955, 10, -4 }, { 6894, 10, -4 }, { -35, 10, -4 }, { 263, 10, -3 }, { 5225, 10, -4 }, { 2584, 10, -4 }, { 525, 10, -3 }, { 8008, 10, -4 }, { 3977, 10, -4 }, { -1771, 10, -4 }, { -5076, 10, -4 }, { -10228, 10, -4 }, { -9705, 10, -4 }, { 4774, 10, -4 }, { 6136, 10, -4 }, { -28227, 10, -4 }, { -15694, 10, -4 }, { 20043, 10, -4 }, { 7894, 10, -4 }, { -13602, 10, -4 }, { -14342, 10, -4 }, { -29714, 10, -4 }, { -17224, 10, -4 }, { -15353, 10, -4 }, { -4684, 10, -4 }, { 7315, 10, -4 }, { -10058, 10, -4 }, { 5741, 10, -4 }, { 7351, 10, -4 }, { 1779, 10, -3 }, { -1914, 10, -3 }, { -24736, 10, -4 }, { -17866, 10, -4 }, { -2069, 10, -4 }, { 2846, 10, -4 }, { 2474, 10, -4 }, { 7585, 10, -4 }, { 416, 10, -4 }, { 5983, 10, -4 }, { -395, 10, -3 }, { -13869, 10, -4 }, { -12461, 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 "03610CCE00000001" }, { 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 { 839641, 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 { 45673, 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 18341903952944620369", "10483366 6 18269259318656040919", "105312 117 18410856534086458892", "10675989 125 17836083364607218096", "10940486 97 18336553815057544732", "11014199 57 17905891735938191966", "11045515 52 17759513766070560495", "11285246 1 17841398674651755975", "11315621 246 18053964010886529110", "11763715 3 17756724287405383246", "12788726 201 18189880093235521563", "13642711 20 17980767030285604431", "13690498 29 18194979658487925742", "13911987 19 18341614763858551089", "13944108 23 17253136541582922188", "14114206 34 17979332472639079806", "14202776 33 18118701030773772708", "14347332 77 18123469638241495258", "14508225 48 17908694378424762287", "14675019 173 17902516227289912491", "14713325 29 18333455356814435651", "14856354 85 16515982414414257408", "15230672 131 18337116649521927486", "15439362 3 17834673791032757493", "15463212 79 18260821626877894418", "15803439 3 18193529243568307959", "16628084 112 18411411847800174159", "167882 2 18050847715423154307", "16988056 13 16821916825779865045", "19958102 18 18413386553144126894", "20771845 165 18191313671534647540", "20775438 99 17191741337659715909", "21033648 29 18341885277873247728", "21987440 362 17537152550221633364", "23559900 14 17914610811543376330", "24771750 20 18050296873061460871", "25019877 29 18342186557544676493", "255183 313 18127713689048387579", "376196 1 17753602447862071953", "38695281 34 18338797789039564882", "4015057 19 16415188010321824864", "4409770 3 18339356465690528023", "44249763 50 18339072796323542048", "508706 21 18271537488962067566", "531348 171 18334011684012617370", "59755656 520 17988095421429313003", "6700243 42 17766319648520077132", "6898599 12 18337113457717193548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 1257, 10, -2 }, { 655, 10, -2 }, { 152, 10, -2 }, { 2499, 10, -2 }, { 784, 10, -2 }, { 9, 10, -2 }, { -961, 10, -2 }, { 209, 10, -2 }, { -1125, 10, -2 }, { 398, 10, -2 }, { -119, 10, -2 }, { -89, 10, -2 }, { 87, 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 { 1196279, 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 { 3151, 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 { 1, 35, 58, 15, 39, 33, 7, 41, 13, 54, 56, 30, 57, 44, 50, 47, 55, 43, 16, 64, 42, 17, 59, 40, 5, 28, 60, 63, 37, 25, 20, 45, 62, 51, 12, 29, 21, 9, 4, 52, 27, 22, 23, 36, 48, 11, 46, 3, 34, 26, 14, 32, 38, 19, 49, 10, 61, 2, 24, 53, 8, 18, 6, 31 } } } } }, 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 { "35", "1 -0.57", "10 0.3", "11 0.14", "12 0.27", "13 0.62", "14 -0.14", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.54", "25 -0.11", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.28", "4 -0.81", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.54", "7 0.27", "8 0.27", "9 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 { 82, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "4 11 15 16 17 hydrophobe", "5 3 26 27 28 29 rings", "6 14 19 20 21 22 23 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }