PC-Compound ::= { id { id cid 10276395 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 34, 34, 34 }, aid2 { 15, 19, 32, 34, 26, 32, 33, 53, 33, 12, 17, 36, 13, 17, 17, 32, 43, 20, 26, 44, 25, 26, 45, 13, 14, 16, 15, 35, 18, 18, 37, 38, 21, 22, 23, 24, 23, 39, 24, 40, 41, 42, 27, 29, 28, 46, 30, 33, 31, 47, 31, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -19564, 10, -4 }, { -85318, 10, -4 }, { 41757, 10, -4 }, { -90297, 10, -4 }, { 96318, 10, -4 }, { 75795, 10, -4 }, { -48791, 10, -4 }, { -66443, 10, -4 }, { -68858, 10, -4 }, { 26869, 10, -4 }, { 4835, 10, -3 }, { -44506, 10, -4 }, { -55704, 10, -4 }, { -32174, 10, -4 }, { -31376, 10, -4 }, { -54723, 10, -4 }, { -61951, 10, -4 }, { -42438, 10, -4 }, { -8025, 10, -4 }, { 15233, 10, -4 }, { -7746, 10, -4 }, { 3325, 10, -4 }, { 3883, 10, -4 }, { 14955, 10, -4 }, { 6177, 10, -3 }, { 3931, 10, -3 }, { 65741, 10, -4 }, { 78972, 10, -4 }, { 7103, 10, -3 }, { 88232, 10, -4 }, { 84262, 10, -4 }, { -82229, 10, -4 }, { 83121, 10, -4 }, { -9878, 10, -3 }, { -23813, 10, -4 }, { -43217, 10, -4 }, { -6326, 10, -3 }, { -41572, 10, -4 }, { -1637, 10, -3 }, { 3146, 10, -4 }, { 3976, 10, -4 }, { 23303, 10, -4 }, { -63636, 10, -4 }, { 26299, 10, -4 }, { 4574, 10, -3 }, { 58584, 10, -4 }, { 68066, 10, -4 }, { 98629, 10, -4 }, { 91469, 10, -4 }, { -100933, 10, -4 }, { -1058, 10, -2 }, { -99794, 10, -4 }, { 99015, 10, -4 } }, y { { -29764, 10, -4 }, { 36737, 10, -4 }, { -7926, 10, -4 }, { 14903, 10, -4 }, { 19322, 10, -4 }, { 16238, 10, -4 }, { 9431, 10, -4 }, { -2314, 10, -4 }, { 21509, 10, -4 }, { -6575, 10, -4 }, { 1611, 10, -4 }, { -358, 10, -3 }, { -10714, 10, -4 }, { -954, 10, -3 }, { -23398, 10, -4 }, { -24628, 10, -4 }, { 9674, 10, -4 }, { -30827, 10, -4 }, { -24005, 10, -4 }, { -12379, 10, -4 }, { -19207, 10, -4 }, { -22988, 10, -4 }, { -13395, 10, -4 }, { -17176, 10, -4 }, { 5313, 10, -4 }, { -4625, 10, -4 }, { 8784, 10, -4 }, { 12437, 10, -4 }, { 5493, 10, -4 }, { 12617, 10, -4 }, { 9144, 10, -4 }, { 23426, 10, -4 }, { 1605, 10, -3 }, { 40352, 10, -4 }, { -3558, 10, -4 }, { 1742, 10, -3 }, { -30489, 10, -4 }, { -41591, 10, -4 }, { -20072, 10, -4 }, { -26709, 10, -4 }, { -9743, 10, -4 }, { -16762, 10, -4 }, { 29819, 10, -4 }, { -3282, 10, -4 }, { 1438, 10, -4 }, { 9, 10, -1 }, { 2803, 10, -4 }, { 15395, 10, -4 }, { 9281, 10, -4 }, { 37807, 10, -4 }, { 35359, 10, -4 }, { 51165, 10, -4 }, { 21737, 10, -4 } }, z { { 8437, 10, -4 }, { -772, 10, -4 }, { 6308, 10, -4 }, { -5297, 10, -4 }, { 18058, 10, -4 }, { 27326, 10, -4 }, { 5693, 10, -4 }, { -973, 10, -4 }, { 1723, 10, -4 }, { -11733, 10, -4 }, { -14002, 10, -4 }, { 5069, 10, -4 }, { 886, 10, -4 }, { 7724, 10, -4 }, { 5994, 10, -4 }, { -802, 10, -4 }, { 1996, 10, -4 }, { 1806, 10, -4 }, { 3428, 10, -4 }, { -6676, 10, -4 }, { -9667, 10, -4 }, { 11471, 10, -4 }, { -14719, 10, -4 }, { 6419, 10, -4 }, { -11476, 10, -4 }, { -5252, 10, -4 }, { 1438, 10, -4 }, { 3919, 10, -4 }, { -21905, 10, -4 }, { -6511, 10, -4 }, { -19423, 10, -4 }, { -1795, 10, -4 }, { 1738, 10, -3 }, { -4073, 10, -4 }, { 11177, 10, -4 }, { 8404, 10, -4 }, { -4052, 10, -4 }, { 525, 10, -4 }, { -16223, 10, -4 }, { 21679, 10, -4 }, { -24957, 10, -4 }, { 13269, 10, -4 }, { 4385, 10, -4 }, { -21339, 10, -4 }, { -23833, 10, -4 }, { 9602, 10, -4 }, { -32011, 10, -4 }, { -5025, 10, -4 }, { -27548, 10, -4 }, { -14494, 10, -4 }, { 2673, 10, -4 }, { -2819, 10, -4 }, { 27176, 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 "009CCE2B0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1063847, 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 { 71298, 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 { "10280341 67 18411693271146911369", "10533779 1 18262513698797580277", "10533779 47 14201392755995458448", "10625338 131 18334015016627962868", "11061554 47 18272089417623211977", "11181472 205 18040721377336101838", "11421887 45 18339067204487781981", "11578821 258 18336549416552448516", "11607047 74 10446767293454190682", "11973864 47 18335426756152753305", "12082328 90 16056615269254825683", "12539745 222 11458421328775132375", "12838862 33 18259978259195441493", "13947947 74 18343586210120028433", "14040221 310 18200869695783114935", "14394314 77 18041001735099491941", "14429380 56 16271932640940074312", "14598715 104 18202278143526627650", "14767858 380 13901921015989976958", "150020 25 17846503638594083104", "15328684 2 17749936843519339456", "15350500 55 18413389825898455511", "15419008 91 17845370111104696618", "15439362 3 18335709290906042127", "1577012 14 18334576845373477811", "16994733 274 18408886252420989242", "2026 5 9439409012129956621", "20721686 146 18410580569578955532", "21130971 5 11458422397874017616", "21772523 7 16916487247299681960", "21781051 124 11386365920785341426", "21781055 127 17967818263388972194", "21792938 703 12463272718459223543", "22899556 56 12829482603602234127", "23522609 53 16951991641896854382", "23523787 8 16701729455489462119", "23523788 1 12107792857405356681", "23576562 1 16987989630445139241", "23729417 116 11311786046557662795", "24771293 8 18260552200202048197", "25242607 90 17179986522877553850", "2851757 41 9583227362990959525", "306946 40 17703783748323081424", "3918712 181 18342171146363813513", "393628 179 18272647939713511217", "406291 66 10591752170042368621", "44802255 64 17775006808603995111", "5937810 71 17774731857909135289", "6289498 60 17822011982388713445", "636775 72 18410013230765620901", "636775 8 9583520927534918328", "6673363 416 18273777147926534101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63958, 10, -2 }, { 3597, 10, -2 }, { 387, 10, -2 }, { 162, 10, -2 }, { 1143, 10, -2 }, { 153, 10, -2 }, { 24, 10, -2 }, { 4524, 10, -2 }, { 132, 10, -2 }, { -1193, 10, -2 }, { 5, 10, -1 }, { 553, 10, -2 }, { 5, 10, -1 }, { 243, 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 { 1404398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 112, 201, 236, 115, 206, 228, 32, 239, 159, 211, 22, 150, 169, 88, 200, 162, 52, 118, 62, 114, 194, 131, 97, 57, 235, 107, 167, 101, 196, 113, 220, 224, 66, 166, 221, 48, 214, 132, 182, 151, 133, 61, 155, 195, 108, 241, 204, 218, 173, 11, 184, 67, 116, 142, 197, 158, 127, 146, 94, 53, 190, 149, 219, 175, 122, 238, 9, 45, 213, 139, 39, 226, 8, 157, 210, 209, 171, 163, 93, 117, 80, 120, 234, 84, 168, 6, 185, 123, 154, 71, 27, 207, 237, 152, 2, 121, 205, 153, 31, 191, 102, 172, 134, 240, 198, 231, 56, 136, 64, 126, 130, 104, 145, 233, 26, 186, 227, 41, 178, 156, 60, 192, 98, 181, 189, 54, 79, 212, 23, 140, 199, 187, 96, 46, 119, 203, 193, 90, 85, 223, 161, 59, 141, 232, 103, 225, 217, 129, 148, 135, 106, 100, 170, 4, 125, 49, 180, 1, 55, 230, 147, 7, 177, 89, 229, 83, 138, 44, 40, 174, 58, 183, 137, 110, 124, 91, 222, 82, 28, 111, 143, 43, 202, 109, 128, 176, 179, 35, 99, 50, 29, 208, 86, 36, 72, 38, 160, 92, 33, 81, 63, 47, 68, 215, 20, 87, 25, 42, 21, 14, 24, 75, 34, 12, 144, 188, 105, 73, 3, 164, 37, 77, 5, 18, 19, 216, 30, 13, 15, 76, 16, 17, 51, 74, 165, 78, 65, 70, 95, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.17", "10 -0.55", "11 -0.55", "12 -0.15", "13 0.23", "14 -0.15", "15 0.08", "16 -0.15", "17 0.25", "18 -0.15", "19 0.08", "2 -0.43", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 0.69", "27 -0.15", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.78", "33 0.63", "34 0.28", "35 0.15", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "53 0.5", "6 -0.57", "7 0.03", "8 -0.57", "9 -0.49" } }, { 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 { 1, 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 { "14", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 5 6 33 anion", "5 7 8 12 13 17 rings", "6 12 13 14 15 16 18 rings", "6 19 20 21 22 23 24 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } }