PC-Compounds ::= { { id { id cid 51685138 }, 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, 69, 70, 71, 72 }, element { o, o, o, n, n, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 26, 34, 28, 35, 29, 36, 15, 17, 18, 7, 10, 16, 19, 20, 22, 9, 9, 16, 11, 12, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 45, 16, 21, 46, 19, 47, 48, 20, 49, 50, 51, 52, 53, 54, 23, 24, 25, 55, 56, 26, 57, 27, 58, 29, 30, 28, 28, 59, 31, 32, 60, 33, 61, 33, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 16, bottom 21, below 46, parity clockwise, 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, 69, 70, 71, 72 }, conformers { { x { { -32416, 10, -4 }, { -39549, 10, -4 }, { 55014, 10, -4 }, { 1368, 10, -4 }, { -2911, 10, -3 }, { 30195, 10, -4 }, { -34826, 10, -4 }, { -20263, 10, -4 }, { -29375, 10, -4 }, { -32775, 10, -4 }, { -47245, 10, -4 }, { -23768, 10, -4 }, { -46046, 10, -4 }, { -3296, 10, -3 }, { -11996, 10, -4 }, { -20259, 10, -4 }, { 9376, 10, -4 }, { 8162, 10, -4 }, { 23394, 10, -4 }, { 22185, 10, -4 }, { -19376, 10, -4 }, { 43551, 10, -4 }, { -22564, 10, -4 }, { -22964, 10, -4 }, { 53358, 10, -4 }, { -29339, 10, -4 }, { -29738, 10, -4 }, { -32926, 10, -4 }, { 58625, 10, -4 }, { 57164, 10, -4 }, { 67703, 10, -4 }, { 66241, 10, -4 }, { 71511, 10, -4 }, { -2839, 10, -3 }, { -4285, 10, -3 }, { 60887, 10, -4 }, { -31659, 10, -4 }, { -53458, 10, -4 }, { -52183, 10, -4 }, { -15297, 10, -4 }, { -19706, 10, -4 }, { -4545, 10, -3 }, { -54554, 10, -4 }, { -34256, 10, -4 }, { -29116, 10, -4 }, { -10583, 10, -4 }, { 4912, 10, -4 }, { 10216, 10, -4 }, { 8941, 10, -4 }, { 2907, 10, -4 }, { 22644, 10, -4 }, { 28948, 10, -4 }, { 21415, 10, -4 }, { 27019, 10, -4 }, { 47461, 10, -4 }, { 43361, 10, -4 }, { -19506, 10, -4 }, { -20518, 10, -4 }, { -32195, 10, -4 }, { 5314, 10, -3 }, { 72206, 10, -4 }, { 69204, 10, -4 }, { 78578, 10, -4 }, { -17488, 10, -4 }, { -33384, 10, -4 }, { -31646, 10, -4 }, { -49782, 10, -4 }, { -33877, 10, -4 }, { -48072, 10, -4 }, { 56898, 10, -4 }, { 71754, 10, -4 }, { 5797, 10, -3 } }, y { { -31169, 10, -4 }, { -46048, 10, -4 }, { 18256, 10, -4 }, { 1397, 10, -4 }, { 21837, 10, -4 }, { 3391, 10, -4 }, { 29543, 10, -4 }, { 15527, 10, -4 }, { 25642, 10, -4 }, { 23295, 10, -4 }, { 28011, 10, -4 }, { 33372, 10, -4 }, { 41349, 10, -4 }, { 40137, 10, -4 }, { 3166, 10, -4 }, { 13332, 10, -4 }, { -7683, 10, -4 }, { 14327, 10, -4 }, { -9536, 10, -4 }, { 12485, 10, -4 }, { -10033, 10, -4 }, { 1614, 10, -4 }, { -14667, 10, -4 }, { -17495, 10, -4 }, { -3444, 10, -4 }, { -26762, 10, -4 }, { -29591, 10, -4 }, { -34224, 10, -4 }, { 5124, 10, -4 }, { -16862, 10, -4 }, { 275, 10, -4 }, { -21711, 10, -4 }, { -13143, 10, -4 }, { -22942, 10, -4 }, { -5306, 10, -3 }, { 2629, 10, -3 }, { 13269, 10, -4 }, { 28831, 10, -4 }, { 2079, 10, -3 }, { 28455, 10, -4 }, { 4082, 10, -3 }, { 49541, 10, -4 }, { 43248, 10, -4 }, { 33784, 10, -4 }, { 49841, 10, -4 }, { 744, 10, -3 }, { -17674, 10, -4 }, { -3927, 10, -4 }, { 19461, 10, -4 }, { 21082, 10, -4 }, { -1472, 10, -3 }, { -16083, 10, -4 }, { 8737, 10, -4 }, { 22322, 10, -4 }, { 11194, 10, -4 }, { -4928, 10, -4 }, { -8497, 10, -4 }, { -14059, 10, -4 }, { -34854, 10, -4 }, { -23658, 10, -4 }, { 6324, 10, -4 }, { -32157, 10, -4 }, { -16932, 10, -4 }, { -22044, 10, -4 }, { -13195, 10, -4 }, { -27961, 10, -4 }, { -47329, 10, -4 }, { -56148, 10, -4 }, { -62217, 10, -4 }, { 3642, 10, -3 }, { 27006, 10, -4 }, { 22885, 10, -4 } }, z { { 23842, 10, -4 }, { 1475, 10, -4 }, { 5236, 10, -4 }, { -10308, 10, -4 }, { -6579, 10, -4 }, { -9392, 10, -4 }, { -15937, 10, -4 }, { -25347, 10, -4 }, { -27395, 10, -4 }, { 802, 10, -3 }, { 10546, 10, -4 }, { 15383, 10, -4 }, { 17831, 10, -4 }, { 25438, 10, -4 }, { -4661, 10, -4 }, { -124, 10, -2 }, { -2008, 10, -4 }, { -11774, 10, -4 }, { -7918, 10, -4 }, { -17677, 10, -4 }, { -2982, 10, -4 }, { -15058, 10, -4 }, { 9783, 10, -4 }, { -14208, 10, -4 }, { -4815, 10, -4 }, { 11322, 10, -4 }, { -12669, 10, -4 }, { 96, 10, -4 }, { 4851, 10, -4 }, { -5062, 10, -4 }, { 14267, 10, -4 }, { 4354, 10, -4 }, { 14018, 10, -4 }, { 34775, 10, -4 }, { -10501, 10, -4 }, { 15453, 10, -4 }, { 12261, 10, -4 }, { 1583, 10, -4 }, { 17175, 10, -4 }, { 20268, 10, -4 }, { 8428, 10, -4 }, { 10568, 10, -4 }, { 24436, 10, -4 }, { 34279, 10, -4 }, { 28701, 10, -4 }, { 5376, 10, -4 }, { -1501, 10, -4 }, { 8285, 10, -4 }, { -2087, 10, -4 }, { -18588, 10, -4 }, { -17576, 10, -4 }, { -1112, 10, -4 }, { -27975, 10, -4 }, { -18122, 10, -4 }, { -18767, 10, -4 }, { -23885, 10, -4 }, { 1816, 10, -3 }, { -24225, 10, -4 }, { -21827, 10, -4 }, { -12528, 10, -4 }, { 22059, 10, -4 }, { 4164, 10, -4 }, { 21345, 10, -4 }, { 35355, 10, -4 }, { 34553, 10, -4 }, { 43947, 10, -4 }, { -16752, 10, -4 }, { -15973, 10, -4 }, { -7537, 10, -4 }, { 14268, 10, -4 }, { 14284, 10, -4 }, { 25447, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0314A71200000001" }, { 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 { 1156056, 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 { 55831, 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 { "10074138 170 18336275569653166761", "11007060 377 18189043218936503933", "11331351 85 18196655322988981843", "11399510 152 18129648821086589882", "11411753 29 17845953908924487444", "12608794 3 18266466412228003444", "13540713 5 18115325482578853884", "13560911 23 18341877590519415800", "14068700 675 18189607431178157583", "16114785 44 18130795512787511243", "19301679 30 18264789798871776019", "21756936 100 17915737587713607229", "22122407 14 17632285775507434648", "255183 313 18262810562367136389", "3383291 50 18342182129222631003", "3504750 166 18409444799859300230", "4073 2 18341894061814025262", "4144715 1 18273218582506558776", "44880168 125 17605548856823215758", "5080951 261 18261385637809290327", "5104073 3 18408317788288371640", "563151 248 17822869575466132576", "6058803 2 18117580589301326084", "6371380 46 17624716565372618990", "6691757 9 18339074870233031452", "6698420 124 18055919801010939152", "7288768 16 18198350546269223325", "9981440 41 17631730452613532157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69337, 10, -2 }, { 1609, 10, -2 }, { 624, 10, -2 }, { 26, 10, -1 }, { 357, 10, -1 }, { 249, 10, -2 }, { -77, 10, -2 }, { 1, 10, -1 }, { -684, 10, -2 }, { -1415, 10, -2 }, { -222, 10, -2 }, { -247, 10, -2 }, { -74, 10, -2 }, { -43, 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 { 1477446, 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 { 3868, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 15, 83, 64, 26, 81, 80, 27, 39, 29, 16, 53, 73, 52, 79, 58, 75, 60, 82, 48, 57, 78, 28, 55, 70, 76, 77, 19, 59, 62, 13, 34, 32, 33, 40, 23, 50, 37, 38, 67, 45, 17, 74, 35, 14, 30, 41, 36, 84, 54, 24, 43, 66, 31, 22, 49, 68, 61, 69, 51, 11, 25, 42, 72, 85, 44, 65, 10, 71, 46, 21, 56, 63, 18, 8, 12, 6, 20, 4, 9, 5, 7, 3, 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 { "38", "1 -0.36", "10 0.26", "15 0.59", "16 0.01", "17 0.27", "18 0.27", "19 0.27", "2 -0.36", "20 0.27", "21 -0.14", "22 0.41", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.08", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "36 0.28", "4 -0.81", "5 0.31", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.42", "8 -0.34" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "3 5 8 16 cation", "5 10 11 12 13 14 rings", "5 5 7 8 9 16 rings", "6 21 23 24 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 4 6 17 18 19 20 rings" } } }, count { heavy-atom 36, 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 1 } } }