PC-Compounds ::= { { id { id cid 56840711 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 25, 25, 25, 14, 13, 18, 7, 18, 39, 20, 40, 9, 10, 16, 17, 13, 28, 29, 14, 30, 31, 12, 13, 14, 15, 19, 32, 18, 20, 33, 34, 35, 36, 37, 38, 21, 22, 23, 24, 25, 26, 41, 42, 43, 44, 27, 45, 27, 46, 47 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 11, top 19, bottom 15, below 32, 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 }, conformers { { x { { -359, 10, -2 }, { -29419, 10, -4 }, { -15447, 10, -4 }, { 6301, 10, -4 }, { 19387, 10, -4 }, { 3157, 10, -4 }, { -9937, 10, -4 }, { 38321, 10, -4 }, { 3593, 10, -3 }, { 29592, 10, -4 }, { 11481, 10, -4 }, { -3289, 10, -4 }, { 21348, 10, -4 }, { 15037, 10, -4 }, { -4737, 10, -4 }, { 53139, 10, -4 }, { 35111, 10, -4 }, { 7322, 10, -4 }, { -11045, 10, -4 }, { -14718, 10, -4 }, { -21527, 10, -4 }, { -7527, 10, -4 }, { -2915, 10, -3 }, { -28491, 10, -4 }, { -25475, 10, -4 }, { -14491, 10, -4 }, { -24973, 10, -4 }, { 40374, 10, -4 }, { 41149, 10, -4 }, { 30143, 10, -4 }, { 33059, 10, -4 }, { -6953, 10, -4 }, { 55182, 10, -4 }, { 59679, 10, -4 }, { 55999, 10, -4 }, { 36985, 10, -4 }, { 24675, 10, -4 }, { 41379, 10, -4 }, { 8917, 10, -4 }, { -15983, 10, -4 }, { 599, 10, -4 }, { -35273, 10, -4 }, { -31454, 10, -4 }, { -3225, 10, -3 }, { -36688, 10, -4 }, { -11752, 10, -4 }, { -30393, 10, -4 } }, y { { -23013, 10, -4 }, { -2792, 10, -4 }, { -19292, 10, -4 }, { -21943, 10, -4 }, { 22099, 10, -4 }, { 39757, 10, -4 }, { 40115, 10, -4 }, { -10292, 10, -4 }, { 475, 10, -3 }, { -18196, 10, -4 }, { -58, 10, -4 }, { 3711, 10, -4 }, { 8736, 10, -4 }, { -1405, 10, -3 }, { 18395, 10, -4 }, { -13511, 10, -4 }, { -14271, 10, -4 }, { 26746, 10, -4 }, { -3957, 10, -4 }, { 27476, 10, -4 }, { -1247, 10, -3 }, { -2362, 10, -4 }, { 25227, 10, -4 }, { -1939, 10, -3 }, { -14337, 10, -4 }, { -9282, 10, -4 }, { -17796, 10, -4 }, { 7909, 10, -4 }, { 10389, 10, -4 }, { -28912, 10, -4 }, { -16796, 10, -4 }, { 1614, 10, -4 }, { -24185, 10, -4 }, { -7919, 10, -4 }, { -1092, 10, -3 }, { -24945, 10, -4 }, { -12347, 10, -4 }, { -8696, 10, -4 }, { 47963, 10, -4 }, { 47896, 10, -4 }, { 4208, 10, -4 }, { 3194, 10, -3 }, { 27166, 10, -4 }, { 15068, 10, -4 }, { -26074, 10, -4 }, { -8043, 10, -4 }, { -23183, 10, -4 } }, z { { -13045, 10, -4 }, { -17715, 10, -4 }, { -19418, 10, -4 }, { -12297, 10, -4 }, { 1342, 10, -4 }, { 2647, 10, -4 }, { -45, 10, -4 }, { 769, 10, -4 }, { -1489, 10, -4 }, { -9039, 10, -4 }, { -4607, 10, -4 }, { -4463, 10, -4 }, { -1694, 10, -4 }, { -8687, 10, -4 }, { -271, 10, -3 }, { -1891, 10, -4 }, { 15325, 10, -4 }, { 681, 10, -4 }, { 6182, 10, -4 }, { -298, 10, -3 }, { 2687, 10, -4 }, { 19585, 10, -4 }, { -5637, 10, -4 }, { 12597, 10, -4 }, { -11593, 10, -4 }, { 29495, 10, -4 }, { 26001, 10, -4 }, { -11027, 10, -4 }, { 6364, 10, -4 }, { -676, 10, -3 }, { -19355, 10, -4 }, { -14553, 10, -4 }, { -478, 10, -4 }, { 4893, 10, -4 }, { -12148, 10, -4 }, { 16969, 10, -4 }, { 17998, 10, -4 }, { 22379, 10, -4 }, { 398, 10, -3 }, { 219, 10, -3 }, { 22564, 10, -4 }, { 483, 10, -4 }, { -16155, 10, -4 }, { -3149, 10, -4 }, { 10116, 10, -4 }, { 39931, 10, -4 }, { 33719, 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 "0363520700000001" }, { 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 { 86199, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 47501, 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 { "10906281 52 18124610686408463164", "11578080 2 17560220540200220769", "12035758 1 18193299415531406209", "12156800 1 17190320476119708507", "12160290 23 18120951498752294388", "12293681 4 18334300838490748779", "12363563 72 18335985341512215378", "12422481 6 18055384395415581987", "12553582 1 18267317584898780030", "12788726 201 18263637364434432416", "13009979 54 17487910118475202958", "13134695 92 18263931118701569100", "13140716 1 18411707564845486792", "133893 2 17980772854176477571", "13911987 19 17468206981991021500", "13965767 371 17843714224311607096", "14790565 3 17544219506179513493", "14844126 61 18266727005452743106", "14863182 85 15159309645233696291", "16945 1 18052811460227748300", "1813 80 18127996241549906934", "19930381 70 17690545808238264647", "20567600 347 17325498704820690545", "21304303 282 17535161398808379044", "21524375 3 17326056152799355140", "23419403 2 17679868381837736595", "23526113 38 17970053655224748497", "23558518 356 18334008363665800500", "23559900 14 17023459867463137214", "2748010 2 17840609014738806038", "3380486 145 18129393617654422058", "3383291 50 17400928492257590891", "35225 105 17171839893264651147", "404807 78 17167868518482096621", "469060 322 18272647965382951542", "484985 159 17386580041956310066", "539174 4 17770523106894740473", "57527295 17 17969200365572340391", "70251023 43 18410570721140408218", "81228 2 18263084310170362140", "9709674 26 18125723383875254348", "9981440 41 17981034220580934970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51301, 10, -2 }, { 643, 10, -2 }, { 399, 10, -2 }, { 194, 10, -2 }, { 708, 10, -2 }, { 426, 10, -2 }, { 83, 10, -2 }, { -363, 10, -2 }, { -35, 10, -2 }, { -255, 10, -2 }, { 16, 10, -2 }, { -166, 10, -2 }, { -178, 10, -2 }, { 49, 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 { 1137914, 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 { 2775, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, 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 { "30", "1 -0.34", "10 0.06", "11 -0.12", "12 0.42", "13 0.03", "14 0.49", "15 -0.12", "18 0.49", "19 -0.14", "2 -0.34", "20 -0.04", "21 -0.14", "22 -0.15", "23 0.14", "24 -0.15", "25 1.16", "26 -0.15", "27 -0.15", "3 -0.34", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.45", "7 -0.5", "9 0.14" } }, { 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 { 32, 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 4 acceptor", "1 6 donor", "1 7 donor", "3 5 6 18 cation", "3 8 16 17 hydrophobe", "5 6 7 15 18 20 rings", "6 19 21 22 24 26 27 rings", "6 5 11 12 13 15 18 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 27, 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 34 } } }