PC-Compounds ::= { { id { id cid 16746558 }, 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 }, element { 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 22, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 14, 25, 26, 21, 25, 9, 11, 14, 17, 23, 43, 20, 23, 21, 22, 46, 10, 33, 34, 12, 35, 36, 13, 37, 38, 13, 15, 16, 17, 18, 39, 19, 40, 20, 19, 41, 42, 21, 24, 25, 44, 45, 47, 48, 49, 27, 50, 51, 28, 29, 30, 52, 31, 53, 32, 54, 32, 55, 56 }, order { double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 22, above 8, top 24, bottom 25, below 44, 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 }, conformers { { x { { 20006, 10, -4 }, { -40718, 10, -4 }, { 3861, 10, -4 }, { -41335, 10, -4 }, { 3562, 10, -3 }, { 10885, 10, -4 }, { -6972, 10, -4 }, { -14974, 10, -4 }, { 46812, 10, -4 }, { 54203, 10, -4 }, { 39251, 10, -4 }, { 58053, 10, -4 }, { 50801, 10, -4 }, { 2252, 10, -3 }, { 68607, 10, -4 }, { 54471, 10, -4 }, { 11745, 10, -4 }, { 72121, 10, -4 }, { 65078, 10, -4 }, { 617, 10, -4 }, { -3093, 10, -4 }, { -19896, 10, -4 }, { -51, 10, -3 }, { -14297, 10, -4 }, { -35101, 10, -4 }, { -55026, 10, -4 }, { -59569, 10, -4 }, { -6182, 10, -3 }, { -61537, 10, -4 }, { -66039, 10, -4 }, { -65757, 10, -4 }, { -68007, 10, -4 }, { 43399, 10, -4 }, { 53425, 10, -4 }, { 47798, 10, -4 }, { 63128, 10, -4 }, { 30681, 10, -4 }, { 41928, 10, -4 }, { 74162, 10, -4 }, { 49033, 10, -4 }, { 80346, 10, -4 }, { 67823, 10, -4 }, { 17441, 10, -4 }, { -16605, 10, -4 }, { -3505, 10, -4 }, { -20305, 10, -4 }, { -17547, 10, -4 }, { -17683, 10, -4 }, { -3345, 10, -4 }, { -58964, 10, -4 }, { -58759, 10, -4 }, { -60299, 10, -4 }, { -59793, 10, -4 }, { -67785, 10, -4 }, { -67283, 10, -4 }, { -71289, 10, -4 } }, y { { -169, 10, -3 }, { 13972, 10, -4 }, { 16167, 10, -4 }, { 36832, 10, -4 }, { -7296, 10, -4 }, { -24862, 10, -4 }, { -14533, 10, -4 }, { 12176, 10, -4 }, { -2337, 10, -4 }, { 8657, 10, -4 }, { -13033, 10, -4 }, { 4148, 10, -4 }, { -6031, 10, -4 }, { -6603, 10, -4 }, { 10469, 10, -4 }, { -9922, 10, -4 }, { -11915, 10, -4 }, { 6544, 10, -4 }, { -3662, 10, -4 }, { -5737, 10, -4 }, { 7999, 10, -4 }, { 25756, 10, -4 }, { -25956, 10, -4 }, { 33756, 10, -4 }, { 26313, 10, -4 }, { 13633, 10, -4 }, { -587, 10, -4 }, { -8437, 10, -4 }, { -596, 10, -3 }, { -21657, 10, -4 }, { -19178, 10, -4 }, { -27027, 10, -4 }, { 1458, 10, -4 }, { -10866, 10, -4 }, { 17513, 10, -4 }, { 11499, 10, -4 }, { -12667, 10, -4 }, { -23511, 10, -4 }, { 18477, 10, -4 }, { -1785, 10, -3 }, { 11457, 10, -4 }, { -6728, 10, -4 }, { -323, 10, -2 }, { 302, 10, -2 }, { -35277, 10, -4 }, { 5356, 10, -4 }, { 29557, 10, -4 }, { 44165, 10, -4 }, { 33749, 10, -4 }, { 17887, 10, -4 }, { 19707, 10, -4 }, { -4372, 10, -4 }, { 48, 10, -4 }, { -27773, 10, -4 }, { -23363, 10, -4 }, { -37322, 10, -4 } }, z { { 28714, 10, -4 }, { -1291, 10, -4 }, { 12255, 10, -4 }, { 1057, 10, -4 }, { 12557, 10, -4 }, { 5098, 10, -4 }, { -3127, 10, -4 }, { -429, 10, -4 }, { 20558, 10, -4 }, { 13029, 10, -4 }, { -504, 10, -4 }, { -82, 10, -3 }, { -7275, 10, -4 }, { 17694, 10, -4 }, { -7534, 10, -4 }, { -20242, 10, -4 }, { 9385, 10, -4 }, { -20446, 10, -4 }, { -26783, 10, -4 }, { 4179, 10, -4 }, { 583, 10, -3 }, { 6, 10, -3 }, { -2377, 10, -4 }, { -11599, 10, -4 }, { 45, 10, -4 }, { -1492, 10, -4 }, { -301, 10, -3 }, { 8299, 10, -4 }, { -15733, 10, -4 }, { 6885, 10, -4 }, { -17145, 10, -4 }, { -5838, 10, -4 }, { 30239, 10, -4 }, { 22537, 10, -4 }, { 12097, 10, -4 }, { 1872, 10, -3 }, { -7278, 10, -4 }, { 1285, 10, -4 }, { -2719, 10, -4 }, { -25321, 10, -4 }, { -25562, 10, -4 }, { -36834, 10, -4 }, { 7096, 10, -4 }, { 9524, 10, -4 }, { -6948, 10, -4 }, { -5758, 10, -4 }, { -21188, 10, -4 }, { -11234, 10, -4 }, { -11503, 10, -4 }, { 7824, 10, -4 }, { -9832, 10, -4 }, { 18262, 10, -4 }, { -24619, 10, -4 }, { 15689, 10, -4 }, { -27051, 10, -4 }, { -6939, 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 "00FF883E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699137, 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 { 50771, 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 { "10591671 39 18408326587779575030", "10815517 723 17916009339322379255", "11488393 25 17416413052113804263", "12106331 60 18409450306475956095", "13782708 43 17917426493076195183", "14117953 113 18271792567966484855", "14347424 109 8934994846749076182", "14415361 349 17845638357677647199", "1454969 45 18407754850713371765", "14767858 380 18040154028312912549", "14856354 85 18339922731754867631", "15131766 46 15286783493727916846", "15328829 1 17603307089346473366", "15350500 55 13334746760511764598", "15352257 5 17203891876821841367", "15685185 35 17242469441322186188", "15968369 153 18270392935611266241", "16120349 21 11095889246145724148", "18608769 82 18343580767731253946", "19311894 1 9655279450943116973", "20511986 3 14707209937094141736", "20567600 234 15213315105358345860", "21796203 349 18118992358806283073", "2303208 19 17561358470178252105", "249057 25 17677041340143410656", "2747138 104 18411983602683303155", "4461854 278 18129389349323216999", "4516262 110 16877949365388950718", "5381727 24 18261107483886720258", "550186 72 18334573504195195389", "6673363 416 18339653312756806780", "70634741 139 16515693290433271243", "999808 66 16415484830752492437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61514, 10, -2 }, { 219, 10, -1 }, { 325, 10, -2 }, { 206, 10, -2 }, { 402, 10, -2 }, { 202, 10, -2 }, { 9, 10, -2 }, { -55, 10, -1 }, { 1039, 10, -2 }, { 604, 10, -2 }, { 48, 10, -2 }, { -36, 10, -1 }, { -42, 10, -2 }, { -49, 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 { 1329205, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 190, 91, 138, 213, 102, 125, 22, 106, 94, 157, 104, 212, 113, 45, 134, 27, 162, 59, 217, 24, 55, 7, 100, 175, 200, 183, 224, 34, 75, 148, 72, 141, 85, 19, 84, 167, 98, 99, 236, 128, 110, 80, 26, 244, 254, 146, 76, 25, 251, 221, 17, 176, 70, 21, 63, 164, 228, 172, 97, 191, 71, 255, 215, 73, 57, 206, 139, 259, 66, 252, 14, 194, 48, 161, 56, 218, 111, 214, 49, 60, 124, 136, 46, 115, 41, 230, 226, 20, 10, 158, 145, 130, 122, 11, 170, 156, 173, 207, 233, 248, 92, 112, 61, 69, 123, 245, 256, 246, 209, 220, 189, 135, 103, 153, 89, 154, 132, 109, 182, 140, 143, 51, 87, 219, 192, 258, 68, 168, 114, 198, 126, 74, 81, 225, 5, 262, 238, 142, 260, 243, 208, 47, 58, 42, 240, 9, 65, 83, 43, 205, 210, 211, 204, 149, 12, 242, 53, 54, 90, 52, 31, 8, 2, 165, 231, 163, 96, 188, 121, 38, 203, 169, 93, 95, 118, 131, 107, 119, 32, 105, 229, 179, 174, 116, 133, 223, 36, 166, 117, 222, 39, 261, 78, 150, 28, 86, 108, 171, 44, 234, 232, 199, 247, 250, 241, 147, 137, 152, 35, 37, 216, 13, 18, 16, 4, 127, 186, 237, 67, 196, 15, 33, 197, 3, 227, 82, 235, 187, 185, 23, 177, 195, 101, 193, 30, 257, 77, 64, 239, 151, 159, 40, 184, 249, 160, 144, 50, 253, 178, 6, 120, 201, 88, 202, 181, 29, 155, 180, 79, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.14", "11 0.44", "12 -0.14", "13 -0.14", "14 0.71", "15 -0.15", "16 -0.15", "17 -0.24", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.14", "21 0.72", "22 0.36", "23 0.04", "25 0.66", "26 0.42", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.27", "45 0.15", "46 0.37", "5 -0.66", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.03", "7 -0.57", "8 -0.73", "9 0.3" } }, { 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 { 98, 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 { "10", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "3 6 7 23 cation", "5 6 7 17 20 23 rings", "6 12 13 15 16 18 19 rings", "6 27 28 29 30 31 32 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 7 } } }