PC-Compound ::= { id { id cid 2387160 }, 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 }, element { s, s, o, 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, 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, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 26, 26, 20, 27, 22, 28, 24, 45, 24, 25, 9, 13, 14, 11, 25, 26, 38, 12, 15, 14, 17, 16, 29, 30, 31, 18, 19, 24, 32, 33, 21, 34, 20, 35, 23, 36, 22, 25, 23, 37, 39, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 34, right 21, rtop 1, rbottom 25, parity same, type planar } }, 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 }, conformers { { x { { -16092, 10, -4 }, { -39319, 10, -4 }, { -23084, 10, -4 }, { -26886, 10, -4 }, { 68922, 10, -4 }, { 68512, 10, -4 }, { -32318, 10, -4 }, { 26233, 10, -4 }, { 21068, 10, -4 }, { -36768, 10, -4 }, { 8152, 10, -4 }, { 5154, 10, -4 }, { 40268, 10, -4 }, { 17116, 10, -4 }, { -867, 10, -4 }, { 47783, 10, -4 }, { -7121, 10, -4 }, { -7707, 10, -4 }, { -2779, 10, -4 }, { -16456, 10, -4 }, { -16707, 10, -4 }, { -18366, 10, -4 }, { -11528, 10, -4 }, { 62617, 10, -4 }, { -29276, 10, -4 }, { -31711, 10, -4 }, { -20567, 10, -4 }, { -28274, 10, -4 }, { 40989, 10, -4 }, { 4457, 10, -3 }, { 19877, 10, -4 }, { 46724, 10, -4 }, { 43692, 10, -4 }, { -9019, 10, -4 }, { -5825, 10, -4 }, { 2482, 10, -4 }, { -12518, 10, -4 }, { -45787, 10, -4 }, { -10117, 10, -4 }, { -23793, 10, -4 }, { -26661, 10, -4 }, { -32529, 10, -4 }, { -18847, 10, -4 }, { -35414, 10, -4 }, { 78567, 10, -4 } }, y { { -25848, 10, -4 }, { -39792, 10, -4 }, { 27786, 10, -4 }, { 44654, 10, -4 }, { 9606, 10, -4 }, { -12238, 10, -4 }, { -28569, 10, -4 }, { -9414, 10, -4 }, { 2802, 10, -4 }, { -34346, 10, -4 }, { 1302, 10, -4 }, { -11842, 10, -4 }, { -11785, 10, -4 }, { -1855, 10, -3 }, { 12427, 10, -4 }, { 588, 10, -4 }, { -17402, 10, -4 }, { 14782, 10, -4 }, { 20889, 10, -4 }, { 25598, 10, -4 }, { -23451, 10, -4 }, { 3406, 10, -3 }, { 31705, 10, -4 }, { -1724, 10, -4 }, { -28918, 10, -4 }, { -33808, 10, -4 }, { 18672, 10, -4 }, { 52816, 10, -4 }, { -19879, 10, -4 }, { -15369, 10, -4 }, { -28788, 10, -4 }, { 8754, 10, -4 }, { 3867, 10, -4 }, { -16641, 10, -4 }, { 7898, 10, -4 }, { 19182, 10, -4 }, { 3785, 10, -3 }, { -38616, 10, -4 }, { 19054, 10, -4 }, { 8511, 10, -4 }, { 21914, 10, -4 }, { 47206, 10, -4 }, { 57737, 10, -4 }, { 60742, 10, -4 }, { 8215, 10, -4 } }, z { { 11088, 10, -4 }, { 24899, 10, -4 }, { 20512, 10, -4 }, { -1248, 10, -4 }, { 9169, 10, -4 }, { 3039, 10, -4 }, { -23451, 10, -4 }, { -4146, 10, -4 }, { -1979, 10, -4 }, { -1346, 10, -4 }, { -516, 10, -3 }, { -9333, 10, -4 }, { -1758, 10, -4 }, { -856, 10, -3 }, { -4117, 10, -4 }, { 3178, 10, -4 }, { -13467, 10, -4 }, { 7809, 10, -4 }, { -15041, 10, -4 }, { 8813, 10, -4 }, { -5964, 10, -4 }, { -211, 10, -3 }, { -14038, 10, -4 }, { 5094, 10, -4 }, { -11622, 10, -4 }, { 11412, 10, -4 }, { 31189, 10, -4 }, { -12862, 10, -4 }, { 5598, 10, -4 }, { -11182, 10, -4 }, { -1071, 10, -3 }, { -4069, 10, -4 }, { 1281, 10, -3 }, { -24168, 10, -4 }, { 15989, 10, -4 }, { -24407, 10, -4 }, { -2292, 10, -3 }, { -3198, 10, -4 }, { 34451, 10, -4 }, { 28672, 10, -4 }, { 39691, 10, -4 }, { -21253, 10, -4 }, { -15488, 10, -4 }, { -10395, 10, -4 }, { 10293, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00246CD800000089" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768603, 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 { 60965, 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 18263066756686204426", "11101153 10 18191308381016341988", "11456790 92 18192167086860836251", "11582403 64 16448102770798285668", "11991303 11 18118134563036459398", "12160290 23 18198926750227599647", "12440605 4 18267013960491654178", "12741549 16 17970613302549013959", "12788726 201 18264749035241619895", "13134695 92 17978224182018425535", "13955234 65 17039230914080478497", "14028597 1 17821999904787345747", "15338160 23 18201446900009668544", "17138139 8 17553720081839436333", "17980427 23 16700063883655621983", "1813 80 18126582325526386974", "19301679 30 18408612469768349786", "19734167 9 17554371005238352571", "20600515 1 18125171673345584982", "21033648 29 17903085439104860028", "21049683 118 17835204910508470384", "21120745 212 18263379125563609540", "21304303 282 18190725458652273103", "21344244 78 17840897344589427099", "23559900 14 16737193339328045583", "283562 15 18337658798436790686", "3380486 145 18270961361938563103", "394222 165 17190926173941039125", "4058900 60 17764870195773988640", "508180 173 18123441004137801327", "7226269 152 18335688439028802119", "7399639 24 17686349668056219757", "81228 2 18410583859392476519", "9981440 41 17902795154591445744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53964, 10, -2 }, { 1008, 10, -2 }, { 693, 10, -2 }, { 214, 10, -2 }, { 2622, 10, -2 }, { 683, 10, -2 }, { 107, 10, -2 }, { -775, 10, -2 }, { 417, 10, -2 }, { -1252, 10, -2 }, { -27, 10, -2 }, { -27, 10, -1 }, { -15, 10, -2 }, { 71, 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 { 1136443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 137, 56, 130, 1, 196, 121, 155, 85, 20, 184, 115, 211, 55, 192, 50, 161, 11, 176, 171, 60, 213, 189, 215, 4, 83, 62, 97, 61, 33, 125, 191, 107, 127, 212, 52, 100, 95, 218, 119, 99, 194, 188, 51, 2, 170, 103, 145, 101, 223, 175, 157, 221, 7, 59, 159, 67, 8, 198, 219, 177, 114, 150, 133, 135, 17, 24, 43, 200, 35, 120, 209, 226, 93, 147, 118, 3, 224, 166, 27, 187, 225, 58, 46, 199, 214, 167, 74, 193, 110, 63, 208, 204, 5, 112, 106, 165, 140, 65, 151, 136, 54, 105, 126, 6, 71, 144, 66, 146, 182, 164, 88, 102, 47, 86, 142, 222, 197, 216, 179, 64, 9, 227, 69, 139, 210, 205, 104, 89, 116, 217, 77, 82, 181, 178, 80, 174, 132, 30, 201, 202, 154, 138, 180, 75, 73, 38, 12, 48, 169, 162, 117, 206, 37, 156, 168, 207, 131, 78, 153, 186, 94, 19, 143, 36, 57, 183, 158, 40, 68, 42, 195, 98, 15, 124, 96, 129, 152, 81, 203, 220, 32, 92, 49, 90, 31, 163, 44, 79, 41, 14, 141, 39, 87, 122, 160, 21, 185, 70, 22, 53, 108, 190, 45, 25, 128, 173, 13, 84, 10, 148, 111, 16, 149, 113, 123, 76, 134, 72, 18, 172, 29, 34, 26, 109, 28, 91, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.24", "10 -0.49", "11 0.23", "12 -0.05", "13 0.26", "14 -0.3", "15 0.05", "16 0.06", "17 -0.1", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.08", "21 0.12", "22 0.08", "23 -0.15", "24 0.66", "25 0.62", "26 0.58", "27 0.28", "28 0.28", "3 -0.36", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.36", "45 0.5", "5 -0.65", "6 -0.57", "7 -0.57", "8 0.31", "9 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 5 6 24 anion", "5 1 10 21 25 26 rings", "5 8 9 11 12 14 rings", "6 15 18 19 20 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }