PC-Compounds ::= { { id { id cid 68254457 }, 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, 62, 63, 64, 65, 66, 67, 68 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 9, 19, 14, 26, 30, 22, 26, 13, 20, 22, 16, 18, 26, 14, 21, 50, 10, 11, 14, 12, 34, 35, 12, 36, 37, 38, 39, 15, 16, 40, 17, 41, 42, 43, 44, 18, 45, 46, 47, 48, 21, 25, 27, 28, 49, 24, 23, 24, 29, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59, 31, 32, 33, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 16, bottom 15, below 40, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 38041, 10, -4 }, { 46349, 10, -4 }, { -8123, 10, -4 }, { -2281, 10, -3 }, { -11197, 10, -4 }, { -28486, 10, -4 }, { -22747, 10, -4 }, { 26052, 10, -4 }, { 43057, 10, -4 }, { 39238, 10, -4 }, { 57896, 10, -4 }, { 53403, 10, -4 }, { -24286, 10, -4 }, { 38955, 10, -4 }, { -3178, 10, -3 }, { -26221, 10, -4 }, { -2788, 10, -3 }, { -29776, 10, -4 }, { 21023, 10, -4 }, { -42595, 10, -4 }, { 17053, 10, -4 }, { -19581, 10, -4 }, { -5712, 10, -4 }, { 3709, 10, -4 }, { 11488, 10, -4 }, { -13797, 10, -4 }, { -49517, 10, -4 }, { -44048, 10, -4 }, { -1833, 10, -4 }, { 1193, 10, -4 }, { 6311, 10, -4 }, { 12689, 10, -4 }, { -6069, 10, -4 }, { 37283, 10, -4 }, { 31143, 10, -4 }, { 65199, 10, -4 }, { 6192, 10, -3 }, { 58179, 10, -4 }, { 5408, 10, -3 }, { -13654, 10, -4 }, { -29509, 10, -4 }, { -42653, 10, -4 }, { -36574, 10, -4 }, { -20204, 10, -4 }, { -3385, 10, -3 }, { -17367, 10, -4 }, { -40395, 10, -4 }, { -26281, 10, -4 }, { -47806, 10, -4 }, { 2271, 10, -3 }, { 604, 10, -4 }, { 14318, 10, -4 }, { -4596, 10, -3 }, { -48013, 10, -4 }, { -60308, 10, -4 }, { -40314, 10, -4 }, { -38637, 10, -4 }, { -54596, 10, -4 }, { -9073, 10, -4 }, { 1353, 10, -3 }, { 11107, 10, -4 }, { -1983, 10, -4 }, { 21291, 10, -4 }, { 15972, 10, -4 }, { 104, 10, -2 }, { -192, 10, -4 }, { -7835, 10, -4 }, { -15821, 10, -4 } }, y { { -24345, 10, -4 }, { -227, 10, -4 }, { 29061, 10, -4 }, { -34155, 10, -4 }, { 39837, 10, -4 }, { -14982, 10, -4 }, { 20176, 10, -4 }, { -929, 10, -3 }, { -7834, 10, -4 }, { 3382, 10, -4 }, { -4976, 10, -4 }, { 9125, 10, -4 }, { -433, 10, -3 }, { -5634, 10, -4 }, { -5042, 10, -4 }, { 9312, 10, -4 }, { 661, 10, -3 }, { 19999, 10, -4 }, { -23523, 10, -4 }, { -14851, 10, -4 }, { -16653, 10, -4 }, { -24863, 10, -4 }, { -24414, 10, -4 }, { -17277, 10, -4 }, { -30718, 10, -4 }, { 30471, 10, -4 }, { -27507, 10, -4 }, { -13239, 10, -4 }, { -31089, 10, -4 }, { 39227, 10, -4 }, { 35702, 10, -4 }, { 39377, 10, -4 }, { 52669, 10, -4 }, { 115, 10, -4 }, { 10075, 10, -4 }, { -5189, 10, -4 }, { -10884, 10, -4 }, { 13102, 10, -4 }, { 16602, 10, -4 }, { -5098, 10, -4 }, { -14514, 10, -4 }, { -4776, 10, -4 }, { 11208, 10, -4 }, { 9814, 10, -4 }, { 6352, 10, -4 }, { 5502, 10, -4 }, { 21772, 10, -4 }, { 28126, 10, -4 }, { -6403, 10, -4 }, { -6179, 10, -4 }, { -12058, 10, -4 }, { -36205, 10, -4 }, { -36531, 10, -4 }, { -28927, 10, -4 }, { -26864, 10, -4 }, { -21876, 10, -4 }, { -4405, 10, -4 }, { -11986, 10, -4 }, { -36706, 10, -4 }, { 43063, 10, -4 }, { 25844, 10, -4 }, { 351, 10, -2 }, { 44796, 10, -4 }, { 29187, 10, -4 }, { 44307, 10, -4 }, { 60112, 10, -4 }, { 57037, 10, -4 }, { 51787, 10, -4 } }, z { { 10317, 10, -4 }, { -19085, 10, -4 }, { -7074, 10, -4 }, { -15063, 10, -4 }, { 12847, 10, -4 }, { -2957, 10, -4 }, { 835, 10, -3 }, { -14298, 10, -4 }, { 4132, 10, -4 }, { 14282, 10, -4 }, { 8063, 10, -4 }, { 12352, 10, -4 }, { 5805, 10, -4 }, { -10749, 10, -4 }, { 19154, 10, -4 }, { -877, 10, -4 }, { 2824, 10, -3 }, { 21175, 10, -4 }, { 5181, 10, -4 }, { -6764, 10, -4 }, { -6357, 10, -4 }, { -7543, 10, -4 }, { -3189, 10, -4 }, { -10586, 10, -4 }, { 12517, 10, -4 }, { 5314, 10, -4 }, { -1874, 10, -4 }, { -21845, 10, -4 }, { 8387, 10, -4 }, { -10948, 10, -4 }, { -24897, 10, -4 }, { -882, 10, -4 }, { -11125, 10, -4 }, { 24569, 10, -4 }, { 11217, 10, -4 }, { -83, 10, -4 }, { 16388, 10, -4 }, { 21342, 10, -4 }, { 4367, 10, -4 }, { 8229, 10, -4 }, { 24202, 10, -4 }, { 17886, 10, -4 }, { -3889, 10, -4 }, { -10008, 10, -4 }, { 37422, 10, -4 }, { 31183, 10, -4 }, { 19102, 10, -4 }, { 27621, 10, -4 }, { -2181, 10, -4 }, { -23382, 10, -4 }, { -19621, 10, -4 }, { 21475, 10, -4 }, { -6932, 10, -4 }, { 8882, 10, -4 }, { -3664, 10, -4 }, { -27424, 10, -4 }, { -25402, 10, -4 }, { -24533, 10, -4 }, { 14234, 10, -4 }, { -28582, 10, -4 }, { -2489, 10, -3 }, { -32038, 10, -4 }, { -4993, 10, -4 }, { 147, 10, -3 }, { 8598, 10, -4 }, { -1663, 10, -3 }, { -1265, 10, -4 }, { -16056, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04117AF900000001" }, { 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 { 957795, 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 { 50779, 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 { "10670039 82 18411707565341092694", "10871710 139 18339090297919004295", "1100329 8 18194117653956347223", "11513181 2 17631752572164631308", "11595378 159 18336830801524275602", "12100795 323 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64455, 10, -2 }, { 963, 10, -2 }, { 637, 10, -2 }, { 219, 10, -2 }, { 791, 10, -2 }, { 816, 10, -2 }, { 25, 10, -2 }, { -522, 10, -2 }, { 118, 10, -2 }, { -261, 10, -2 }, { -177, 10, -2 }, { -107, 10, -2 }, { 8, 10, -1 }, { -194, 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 { 1347859, 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 { 3681, 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, 52, 94, 95, 98, 88, 60, 96, 100, 32, 73, 19, 81, 58, 53, 43, 74, 44, 93, 78, 50, 97, 89, 29, 85, 79, 72, 76, 86, 99, 41, 25, 83, 33, 62, 87, 54, 18, 16, 31, 65, 46, 68, 15, 5, 22, 61, 42, 51, 28, 47, 27, 38, 37, 80, 30, 91, 77, 13, 48, 66, 24, 35, 55, 12, 34, 71, 67, 75, 90, 11, 70, 23, 57, 14, 56, 3, 84, 8, 82, 92, 69, 59, 101, 7, 20, 17, 4, 40, 10, 21, 2, 36, 9, 49, 6, 64, 26, 45, 63, 39 } } } } }, 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 -0.32", "13 0.3", "14 0.58", "16 0.3", "18 0.3", "19 0.1", "2 -0.57", "20 0.3", "21 0.12", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 0.78", "29 -0.15", "3 -0.43", "30 0.28", "4 -0.57", "5 -0.57", "50 0.37", "51 0.15", "52 0.15", "59 0.15", "6 -0.66", "7 -0.66", "8 -0.55", "9 0.27" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 20 27 28 hydrophobe", "4 30 31 32 33 hydrophobe", "4 9 10 11 12 rings", "6 1 8 9 14 19 21 rings", "6 19 21 23 24 25 29 rings", "6 7 13 15 16 17 18 rings" } } }, count { heavy-atom 33, 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 2 } } }