PC-Compounds ::= { { id { id cid 60186878 }, 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 }, element { s, f, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 40 }, aid2 { 3, 4, 8, 24, 38, 21, 55, 22, 27, 37, 13, 14, 15, 18, 22, 17, 20, 48, 22, 31, 54, 13, 14, 15, 16, 41, 42, 43, 44, 45, 46, 17, 19, 18, 21, 47, 20, 23, 25, 49, 50, 26, 51, 28, 29, 27, 52, 27, 53, 30, 56, 32, 57, 33, 34, 35, 36, 33, 58, 59, 60, 61, 62, 38, 63, 39, 64, 65, 66, 67, 40, 40, 68, 69 }, order { double, double, single, 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, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 21, bottom 17, below 47, 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, 69 }, conformers { { x { { 19992, 10, -4 }, { -60453, 10, -4 }, { 8758, 10, -4 }, { 33461, 10, -4 }, { -18421, 10, -4 }, { -32473, 10, -4 }, { 53205, 10, -4 }, { 16727, 10, -4 }, { -17616, 10, -4 }, { 6979, 10, -4 }, { -38583, 10, -4 }, { 4988, 10, -4 }, { 4468, 10, -4 }, { 15573, 10, -4 }, { -7812, 10, -4 }, { 9784, 10, -4 }, { 553, 10, -4 }, { -13974, 10, -4 }, { 22286, 10, -4 }, { 20218, 10, -4 }, { -174, 10, -2 }, { -29875, 10, -4 }, { 35188, 10, -4 }, { 19964, 10, -4 }, { 30385, 10, -4 }, { 45438, 10, -4 }, { 43056, 10, -4 }, { 30279, 10, -4 }, { 9625, 10, -4 }, { 30253, 10, -4 }, { -4816, 10, -3 }, { 9601, 10, -4 }, { 19913, 10, -4 }, { 41277, 10, -4 }, { -49628, 10, -4 }, { -56115, 10, -4 }, { 50132, 10, -4 }, { -5905, 10, -3 }, { -65536, 10, -4 }, { -67005, 10, -4 }, { -4284, 10, -4 }, { 5989, 10, -4 }, { 25047, 10, -4 }, { 11926, 10, -4 }, { -11887, 10, -4 }, { -5841, 10, -4 }, { -19392, 10, -4 }, { 2683, 10, -4 }, { -9841, 10, -4 }, { -27089, 10, -4 }, { 37339, 10, -4 }, { 27887, 10, -4 }, { 55346, 10, -4 }, { -3797, 10, -3 }, { -20652, 10, -4 }, { 38325, 10, -4 }, { 1455, 10, -4 }, { 1545, 10, -4 }, { 19766, 10, -4 }, { 38944, 10, -4 }, { 50766, 10, -4 }, { 42784, 10, -4 }, { -4358, 10, -3 }, { -5507, 10, -3 }, { 59333, 10, -4 }, { 47145, 10, -4 }, { 42727, 10, -4 }, { -71729, 10, -4 }, { -74339, 10, -4 } }, y { { 31099, 10, -4 }, { 27614, 10, -4 }, { 36569, 10, -4 }, { 32093, 10, -4 }, { -48984, 10, -4 }, { 4669, 10, -4 }, { -37738, 10, -4 }, { 14891, 10, -4 }, { -12648, 10, -4 }, { -34467, 10, -4 }, { -11943, 10, -4 }, { -3442, 10, -4 }, { 9899, 10, -4 }, { 3424, 10, -4 }, { -6989, 10, -4 }, { -15522, 10, -4 }, { -25125, 10, -4 }, { -25526, 10, -4 }, { -18889, 10, -4 }, { -30937, 10, -4 }, { -37412, 10, -4 }, { -5769, 10, -4 }, { -132, 10, -2 }, { 38493, 10, -4 }, { -37501, 10, -4 }, { -1967, 10, -3 }, { -31647, 10, -4 }, { 35727, 10, -4 }, { 47096, 10, -4 }, { 41564, 10, -4 }, { -5711, 10, -4 }, { 52936, 10, -4 }, { 50168, 10, -4 }, { 38606, 10, -4 }, { 8159, 10, -4 }, { -13446, 10, -4 }, { -49984, 10, -4 }, { 14295, 10, -4 }, { -731, 10, -3 }, { 6559, 10, -4 }, { 16175, 10, -4 }, { 9293, 10, -4 }, { -1796, 10, -4 }, { 6809, 10, -4 }, { 1791, 10, -4 }, { -14581, 10, -4 }, { -26339, 10, -4 }, { -42706, 10, -4 }, { -39089, 10, -4 }, { -35929, 10, -4 }, { -3819, 10, -4 }, { -46768, 10, -4 }, { -15197, 10, -4 }, { -22023, 10, -4 }, { -56405, 10, -4 }, { 28983, 10, -4 }, { 49402, 10, -4 }, { 59626, 10, -4 }, { 54762, 10, -4 }, { 29577, 10, -4 }, { 37087, 10, -4 }, { 46897, 10, -4 }, { 14707, 10, -4 }, { -24263, 10, -4 }, { -53438, 10, -4 }, { -57775, 10, -4 }, { -48526, 10, -4 }, { -13331, 10, -4 }, { 11339, 10, -4 } }, z { { -19517, 10, -4 }, { 12782, 10, -4 }, { -2688, 10, -3 }, { -24801, 10, -4 }, { -8589, 10, -4 }, { -18502, 10, -4 }, { 18902, 10, -4 }, { -15431, 10, -4 }, { -14372, 10, -4 }, { 339, 10, -3 }, { -3475, 10, -4 }, { -16173, 10, -4 }, { -83, 10, -2 }, { -25093, 10, -4 }, { -239, 10, -2 }, { -7641, 10, -4 }, { -424, 10, -3 }, { -7713, 10, -4 }, { -1888, 10, -4 }, { 4979, 10, -4 }, { -16675, 10, -4 }, { -12465, 10, -4 }, { -1535, 10, -4 }, { -3468, 10, -4 }, { 12025, 10, -4 }, { 5476, 10, -4 }, { 12142, 10, -4 }, { 5507, 10, -4 }, { 226, 10, -4 }, { 18176, 10, -4 }, { 4908, 10, -4 }, { 12895, 10, -4 }, { 21871, 10, -4 }, { 27775, 10, -4 }, { 471, 10, -3 }, { 13362, 10, -4 }, { 2553, 10, -3 }, { 12964, 10, -4 }, { 21619, 10, -4 }, { 21418, 10, -4 }, { -1031, 10, -3 }, { 2519, 10, -4 }, { -26625, 10, -4 }, { -34864, 10, -4 }, { -29015, 10, -4 }, { -31566, 10, -4 }, { 1773, 10, -4 }, { 7371, 10, -4 }, { -24426, 10, -4 }, { -21565, 10, -4 }, { -6557, 10, -4 }, { 17042, 10, -4 }, { 5685, 10, -4 }, { -2434, 10, -4 }, { -14463, 10, -4 }, { 2676, 10, -4 }, { -6547, 10, -4 }, { 15777, 10, -4 }, { 31719, 10, -4 }, { 33505, 10, -4 }, { 2252, 10, -3 }, { 34772, 10, -4 }, { -1439, 10, -4 }, { 13616, 10, -4 }, { 30358, 10, -4 }, { 18433, 10, -4 }, { 33469, 10, -4 }, { 28204, 10, -4 }, { 27846, 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 "039660FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045678, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76326, 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 { "10258939 38 16153429416059724622", "10439779 11 18269284469619886081", "11028528 32 17980196714425995405", "11070050 100 18192443088998872389", "11331351 85 18124599682533471894", "11399510 152 17972064624233986699", "12788726 201 18194397798083962318", "13383668 362 18188213216712527371", "14739800 52 18057324105298466827", "14955137 171 18265346018437053303", "15347590 135 17895184443300797522", "15475509 84 18121501258744968456", "16096371 109 18191302887320296361", "21591340 35 18269284632380698416", "21796203 349 18189632565369231107", "24180151 46 17755297877359312379", "24893989 43 14162100475384658456", "3552219 110 18117287961038079166", "376196 1 17485383479235121988", "4616759 239 17177118554554712650", "508180 173 18053697847241141028", "5252454 2 18192725650934599677", "6703917 75 17320737132071847812", "79837 15 17327166058654123898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77049, 10, -2 }, { 1245, 10, -2 }, { 897, 10, -2 }, { 29, 10, -1 }, { 2266, 10, -2 }, { 393, 10, -2 }, { 16, 10, -2 }, { -138, 10, -2 }, { -1182, 10, -2 }, { -1392, 10, -2 }, { -467, 10, -2 }, { -115, 10, -2 }, { 123, 10, -2 }, { -348, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1679083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 426, 10, 0 } } } } }, 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, 82, 72, 76, 154, 159, 99, 151, 116, 104, 103, 157, 110, 34, 78, 59, 101, 147, 128, 94, 55, 31, 162, 122, 79, 140, 123, 60, 152, 155, 2, 96, 70, 135, 89, 84, 43, 148, 127, 74, 44, 81, 77, 97, 146, 41, 137, 17, 75, 90, 36, 11, 53, 85, 68, 136, 62, 102, 150, 8, 9, 23, 141, 98, 114, 57, 63, 19, 156, 108, 28, 7, 109, 160, 125, 113, 61, 47, 86, 153, 48, 21, 24, 131, 133, 27, 144, 80, 22, 56, 143, 138, 40, 132, 39, 65, 52, 111, 149, 129, 50, 145, 71, 106, 158, 139, 35, 91, 121, 134, 115, 32, 107, 87, 45, 105, 95, 119, 64, 67, 93, 26, 73, 92, 66, 130, 124, 112, 5, 33, 16, 118, 83, 6, 69, 15, 12, 4, 10, 161, 120, 25, 49, 54, 46, 51, 100, 126, 30, 58, 142, 38, 117, 29, 14, 37, 20, 13, 88, 42, 3, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.16", "13 0.31", "14 0.31", "15 0.3", "16 -0.16", "17 -0.33", "18 0.48", "2 -0.19", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.14", "31 0.12", "32 -0.15", "33 -0.15", "34 0.14", "35 -0.15", "36 -0.15", "37 0.28", "38 0.19", "39 -0.15", "4 -0.65", "40 -0.15", "48 0.27", "5 -0.68", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.36", "8 -0.75", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 12 13 14 rings", "5 10 16 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 24 28 29 30 32 33 rings", "6 31 35 36 38 39 40 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 40, 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 } } }