PC-Compounds ::= { { id { id cid 57117418 }, 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 }, element { cl, cl, f, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 24, 25, 26, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 23, 27, 25, 29, 29, 29, 14, 21, 17, 22, 21, 11, 20, 30, 19, 13, 15, 16, 31, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 21, 26, 42, 19, 24, 25, 23, 23, 29, 24, 27, 43, 28, 44, 45, 46, 28, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 21, bottom 26, below 42, parity any, 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 }, conformers { { x { { -10593, 10, -4 }, { 208, 10, -3 }, { -38979, 10, -4 }, { -25375, 10, -4 }, { -32358, 10, -4 }, { -46468, 10, -4 }, { 38815, 10, -4 }, { 1496, 10, -3 }, { 29533, 10, -4 }, { -38949, 10, -4 }, { -35327, 10, -4 }, { 63425, 10, -4 }, { 5483, 10, -3 }, { 46438, 10, -4 }, { 54434, 10, -4 }, { 72166, 10, -4 }, { 23457, 10, -4 }, { -18642, 10, -4 }, { -25273, 10, -4 }, { -31573, 10, -4 }, { 30683, 10, -4 }, { 151, 10, -3 }, { -22498, 10, -4 }, { -4972, 10, -4 }, { -25829, 10, -4 }, { 33216, 10, -4 }, { -5677, 10, -4 }, { -19347, 10, -4 }, { -33888, 10, -4 }, { -49801, 10, -4 }, { 70079, 10, -4 }, { 48226, 10, -4 }, { 61309, 10, -4 }, { 39483, 10, -4 }, { 52953, 10, -4 }, { 46658, 10, -4 }, { 49608, 10, -4 }, { 60315, 10, -4 }, { 66055, 10, -4 }, { 78426, 10, -4 }, { 78796, 10, -4 }, { 17786, 10, -4 }, { 628, 10, -4 }, { 39295, 10, -4 }, { 27846, 10, -4 }, { 39992, 10, -4 }, { -25089, 10, -4 }, { -57686, 10, -4 }, { -53698, 10, -4 }, { -4598, 10, -3 } }, y { { 12464, 10, -4 }, { -54272, 10, -4 }, { -24956, 10, -4 }, { 38177, 10, -4 }, { 42097, 10, -4 }, { 36124, 10, -4 }, { -2297, 10, -4 }, { -28218, 10, -4 }, { -9785, 10, -4 }, { 1265, 10, -3 }, { -184, 10, -4 }, { 26236, 10, -4 }, { 15291, 10, -4 }, { 7339, 10, -4 }, { 36236, 10, -4 }, { 33611, 10, -4 }, { -20228, 10, -4 }, { -14332, 10, -4 }, { -1647, 10, -4 }, { 19289, 10, -4 }, { -10309, 10, -4 }, { -27577, 10, -4 }, { 10161, 10, -4 }, { -15275, 10, -4 }, { -25693, 10, -4 }, { -29428, 10, -4 }, { -38937, 10, -4 }, { -37994, 10, -4 }, { 33464, 10, -4 }, { 17993, 10, -4 }, { 21561, 10, -4 }, { 1969, 10, -3 }, { 8338, 10, -4 }, { 1386, 10, -3 }, { 2262, 10, -4 }, { 40216, 10, -4 }, { 31735, 10, -4 }, { 44705, 10, -4 }, { 38694, 10, -4 }, { 41116, 10, -4 }, { 26605, 10, -4 }, { -14525, 10, -4 }, { -648, 10, -3 }, { -35011, 10, -4 }, { -3682, 10, -3 }, { -23874, 10, -4 }, { -46751, 10, -4 }, { 2136, 10, -3 }, { 10202, 10, -4 }, { 26309, 10, -4 } }, z { { 17142, 10, -4 }, { 2997, 10, -4 }, { 5577, 10, -4 }, { 13553, 10, -4 }, { -6661, 10, -4 }, { 8687, 10, -4 }, { 1956, 10, -4 }, { -4803, 10, -4 }, { -17784, 10, -4 }, { -8848, 10, -4 }, { -10513, 10, -4 }, { -1809, 10, -4 }, { 4722, 10, -4 }, { -5208, 10, -4 }, { -9118, 10, -4 }, { 8345, 10, -4 }, { 328, 10, -3 }, { -684, 10, -4 }, { -1843, 10, -4 }, { 511, 10, -4 }, { -5607, 10, -4 }, { -2187, 10, -4 }, { 5304, 10, -4 }, { -3296, 10, -4 }, { 3041, 10, -4 }, { 10405, 10, -4 }, { 1539, 10, -4 }, { 4154, 10, -4 }, { 3895, 10, -4 }, { -16745, 10, -4 }, { -9177, 10, -4 }, { 12312, 10, -4 }, { 10218, 10, -4 }, { -10579, 10, -4 }, { -12414, 10, -4 }, { -251, 10, -3 }, { -17842, 10, -4 }, { -1283, 10, -3 }, { 1588, 10, -3 }, { 3405, 10, -4 }, { 13529, 10, -4 }, { 10756, 10, -4 }, { -6402, 10, -4 }, { 3194, 10, -4 }, { 16442, 10, -4 }, { 16963, 10, -4 }, { 7066, 10, -4 }, { -9973, 10, -4 }, { -23351, 10, -4 }, { -22713, 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 "03678AEA00000001" }, { 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 { 549718, 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 { 30454, 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 { "100830 39 18194965365274938992", "10290309 65 18341057410400815342", "10675989 125 17979635632810637904", "10937287 8 18409730634343321606", "10951579 204 18193295185891122148", "11059845 2 18194372616895941224", "11135609 187 18336817612096785341", "11297750 10 16600116236418619171", "11408170 253 17759257571715369324", "12107183 9 18262221246079198322", "12788726 201 18263914604801087139", "13726171 33 18341056306377560184", "13965767 371 17896602769686121630", "14251764 75 18340494361130039264", "14739800 52 18339067311834369698", "14790565 3 18196096530125988441", "14849402 71 17977667502633210690", "14932702 115 18201722916146633008", "155225 5 18339644559460216464", "16728433 281 18196111022216771852", "16992779 147 17909005209244569817", "16992787 43 18341891910088320037", "21133410 221 17270008952023795384", "22956985 138 16173694901207921010", "245318 6 18115040648958966036", "24771293 8 18056213590318848683", "24893989 43 12360792243440356716", "283562 15 18337109064150804875", "376196 1 18341897338288951798", "4144715 1 18264777722351615330", "4487111 67 18338233890183201336", "474 4 17832708968091035219", "48014 12 18044386156650079820", "550186 7 17983030122243608926", "57527585 21 17203338792503107843", "5951187 136 17841723910865791364", "6201320 215 18127125502268353808", "6371009 1 18121759656751231738", "7808743 9 18338796848847889530", "7970288 3 10773032508593808084", "9849439 229 18410015399143648836", "9981440 41 18337950095592283683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56446, 10, -2 }, { 1327, 10, -2 }, { 747, 10, -2 }, { 119, 10, -2 }, { 26, 10, 0 }, { 176, 10, -2 }, { 4, 10, -2 }, { -1819, 10, -2 }, { 89, 10, -2 }, { -386, 10, -2 }, { -115, 10, -2 }, { -25, 10, -2 }, { -64, 10, -2 }, { 14, 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 { 1168727, 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 { 3285, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 69, 80, 38, 81, 43, 64, 47, 10, 73, 51, 74, 9, 23, 49, 17, 84, 78, 70, 55, 40, 29, 8, 61, 60, 44, 77, 6, 75, 25, 16, 34, 41, 21, 86, 24, 72, 65, 54, 5, 36, 58, 13, 4, 71, 52, 32, 26, 28, 12, 68, 62, 66, 27, 3, 39, 7, 11, 15, 20, 33, 76, 35, 45, 2, 30, 22, 85, 82, 83, 63, 42, 67, 56, 50, 46, 59, 18, 31, 19, 48, 57, 79, 37, 53 } } } } }, 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 -0.12", "10 0.31", "11 -0.71", "14 0.28", "17 0.34", "18 0.05", "19 0.23", "2 -0.18", "20 -0.33", "21 0.66", "22 0.08", "23 0.12", "24 -0.15", "25 0.19", "27 0.18", "28 -0.15", "29 1.2", "3 -0.19", "30 0.26", "4 -0.34", "43 0.15", "47 0.15", "5 -0.34", "6 -0.34", "7 -0.43", "8 -0.36", "9 -0.57" } }, { 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 { 9, 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 { "6", "1 11 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 15 16 hydrophobe", "5 10 11 19 20 23 rings", "6 18 22 24 25 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }