PC-Compounds ::= { { id { id cid 70501448 }, 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 { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 22, 23, 22, 5, 6, 9, 26, 7, 8, 10, 27, 7, 28, 29, 8, 30, 31, 32, 33, 34, 35, 11, 36, 37, 13, 14, 12, 38, 39, 15, 40, 41, 16, 42, 17, 43, 20, 44, 45, 18, 46, 18, 47, 19, 21, 22, 48, 49, 50, 51, 52, 53, 54, 24, 55, 56, 25, 57, 58, 59, 60, 61 }, order { single, single, double, 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, double, single, single, 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 } }, stereo { tetrahedral { center 19, above 18, top 21, bottom 22, below 48, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 62484, 10, -4 }, { 43887, 10, -4 }, { -42539, 10, -4 }, { -15176, 10, -4 }, { 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10, -2 }, { 88207, 10, -4 }, { 85999, 10, -4 }, { 91874, 10, -4 }, { 94117, 10, -4 }, { 104836, 10, -4 } }, y { { 622, 10, -4 }, { 1252, 10, -3 }, { 4197, 10, -4 }, { -672, 10, -3 }, { -9751, 10, -4 }, { 8162, 10, -4 }, { -10689, 10, -4 }, { 7265, 10, -4 }, { 4731, 10, -4 }, { -7753, 10, -4 }, { 5327, 10, -4 }, { 6181, 10, -4 }, { -16717, 10, -4 }, { 252, 10, -4 }, { 6441, 10, -4 }, { -17674, 10, -4 }, { -704, 10, -4 }, { -9668, 10, -4 }, { -10715, 10, -4 }, { 6952, 10, -4 }, { -15239, 10, -4 }, { 2267, 10, -4 }, { 12026, 10, -4 }, { 853, 10, -3 }, { 20156, 10, -4 }, { 11484, 10, -4 }, { -13836, 10, -4 }, { -12267, 10, -4 }, { -17337, 10, -4 }, { 1639, 10, -4 }, { 18404, 10, -4 }, { -20935, 10, -4 }, { -4236, 10, -4 }, { 14954, 10, -4 }, { 9672, 10, -4 }, { 137, 10, -2 }, { -3881, 10, -4 }, { 14044, 10, -4 }, { -3557, 10, -4 }, { 15199, 10, -4 }, { -2425, 10, -4 }, { -23024, 10, -4 }, { 7299, 10, -4 }, { 15158, 10, -4 }, { -2479, 10, -4 }, { -24713, 10, -4 }, { 5616, 10, -4 }, { -18224, 10, -4 }, { 7145, 10, -4 }, { 15921, 10, -4 }, { -1816, 10, -4 }, { -7486, 10, -4 }, { -17465, 10, -4 }, { -243, 10, -2 }, { 14761, 10, -4 }, { 2042, 10, -3 }, { -196, 10, -4 }, { 5501, 10, -4 }, { 28864, 10, -4 }, { 23076, 10, -4 }, { 17371, 10, -4 } }, z { { -3075, 10, -4 }, { 3477, 10, -4 }, { 4146, 10, -4 }, { 7961, 10, -4 }, { -964, 10, -4 }, { 16223, 10, -4 }, { -4153, 10, -4 }, { 13075, 10, -4 }, { 7692, 10, -4 }, { 4929, 10, -4 }, { -4856, 10, -4 }, { -1261, 10, -4 }, { 12057, 10, -4 }, { -4988, 10, -4 }, { -13792, 10, -4 }, { 9271, 10, -4 }, { -7774, 10, -4 }, { -645, 10, -4 }, { -3644, 10, -4 }, { -10259, 10, -4 }, { -18098, 10, -4 }, { -689, 10, -4 }, { -367, 10, -4 }, { -3526, 10, -4 }, { -74, 10, -3 }, { -3829, 10, -4 }, { 16018, 10, -4 }, { -10031, 10, -4 }, { 6548, 10, -4 }, { 24745, 10, -4 }, { 19331, 10, -4 }, { -7262, 10, -4 }, { -1276, 10, -3 }, { 5655, 10, -4 }, { 22104, 10, -4 }, { 1369, 10, -3 }, { 13878, 10, -4 }, { -10903, 10, -4 }, { -11054, 10, -4 }, { 4703, 10, -4 }, { 4953, 10, -4 }, { 19809, 10, -4 }, { -10665, 10, -4 }, { -1993, 10, -3 }, { -19868, 10, -4 }, { 14918, 10, -4 }, { -15538, 10, -4 }, { 3073, 10, -4 }, { -19365, 10, -4 }, { -4432, 10, -4 }, { -4402, 10, -4 }, { -25363, 10, -4 }, { -1948, 10, -3 }, { -20559, 10, -4 }, { 10203, 10, -4 }, { -66, 10, -2 }, { 2375, 10, -4 }, { -14031, 10, -4 }, { -6823, 10, -4 }, { 9803, 10, -4 }, { -31, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433C44800000001" }, { 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 { 382367, 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 { 35523, 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 17458061568825182088", "10076449 9 15267344028942329155", "10299344 5 15841835534640767475", "10595046 47 17489033647364373714", "10883706 142 16370723726030119523", "11315181 36 18201725063682372067", "11409948 35 17604143711534540202", "11456790 92 13912327863408026125", "11638347 137 8142083169874824053", "12236239 1 18340208501418746843", "12838862 33 18040990756624876309", "13150687 139 18059866060582337166", "13668630 136 12751238099217529360", "13673619 4 14261344744449534683", "13685833 64 12823291295731341627", "14251764 46 18410573985156725893", "14344974 52 17845929740252001233", "15247644 1 13183020731184151965", "15419008 145 12685082667114486847", "155225 1 18260546731743666525", "1754911 235 18273493477424807453", "1818759 1 11743839170655785189", "18335252 98 18131079263622693803", "18643901 69 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50275, 10, -2 }, { 3, 10, 1 }, { 159, 10, -2 }, { 127, 10, -2 }, { 1793, 10, -2 }, { 15, 10, -2 }, { -2, 10, -2 }, { -1962, 10, -2 }, { -1106, 10, -2 }, { -263, 10, -2 }, { 1, 10, -1 }, { 101, 10, -2 }, { 15, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1009608, 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 { 2941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 75, 44, 59, 79, 58, 50, 66, 64, 54, 48, 77, 46, 19, 6, 16, 15, 14, 21, 78, 25, 26, 67, 74, 73, 55, 10, 49, 42, 52, 70, 80, 43, 29, 22, 60, 17, 8, 62, 72, 7, 63, 41, 71, 56, 39, 81, 36, 28, 32, 38, 57, 24, 34, 51, 31, 30, 45, 37, 13, 68, 5, 69, 12, 76, 27, 61, 35, 40, 18, 3, 23, 2, 47, 82, 33, 9, 11, 53, 4, 20, 65 } } } } }, 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 { "16", "1 -0.43", "10 -0.14", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.2", "2 -0.57", "22 0.66", "23 0.28", "4 0.14", "42 0.15", "43 0.15", "46 0.15", "47 0.15" } }, { 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 { 112, 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 { "7", "1 2 acceptor", "1 20 hydrophobe", "1 21 hydrophobe", "1 25 hydrophobe", "4 9 11 12 15 hydrophobe", "6 10 13 14 16 17 18 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, 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 } } }