PC-Compound ::= { id { id cid 65053864 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 12, 34, 12, 7, 9, 11, 13, 16, 7, 8, 12, 21, 22, 23, 10, 24, 25, 10, 26, 27, 28, 29, 13, 14, 30, 31, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 14, below 30, parity any, 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 }, conformers { { x { { 1665, 10, -3 }, { -33974, 10, -4 }, { -27695, 10, -4 }, { -15216, 10, -4 }, { 1462, 10, -3 }, { -28081, 10, -4 }, { -16801, 10, -4 }, { -41223, 10, -4 }, { -27613, 10, -4 }, { -39227, 10, -4 }, { -4096, 10, -4 }, { -29773, 10, -4 }, { 883, 10, -3 }, { -2796, 10, -4 }, { 29037, 10, -4 }, { 26223, 10, -4 }, { 40423, 10, -4 }, { 35138, 10, -4 }, { 49081, 10, -4 }, { 46491, 10, -4 }, { -25145, 10, -4 }, { -7733, 10, -4 }, { -18716, 10, -4 }, { -48928, 10, -4 }, { -44965, 10, -4 }, { -26816, 10, -4 }, { -30206, 10, -4 }, { -48436, 10, -4 }, { -37281, 10, -4 }, { -6377, 10, -4 }, { -2913, 10, -4 }, { -10552, 10, -4 }, { 6765, 10, -4 }, { -35157, 10, -4 }, { 42509, 10, -4 }, { 33211, 10, -4 }, { 57952, 10, -4 }, { 53338, 10, -4 } }, y { { 5149, 10, -4 }, { -30936, 10, -4 }, { -25381, 10, -4 }, { 12457, 10, -4 }, { 8902, 10, -4 }, { -8535, 10, -4 }, { -132, 10, -3 }, { -822, 10, -4 }, { 20157, 10, -4 }, { 13672, 10, -4 }, { 19062, 10, -4 }, { -22292, 10, -4 }, { 11314, 10, -4 }, { 33432, 10, -4 }, { -1454, 10, -4 }, { 1586, 10, -4 }, { -8793, 10, -4 }, { -2892, 10, -4 }, { -13105, 10, -4 }, { -10203, 10, -4 }, { -9456, 10, -4 }, { -7255, 10, -4 }, { -1333, 10, -4 }, { -5524, 10, -4 }, { -1103, 10, -4 }, { 30227, 10, -4 }, { 21158, 10, -4 }, { 1934, 10, -3 }, { 14049, 10, -4 }, { 19777, 10, -4 }, { 33929, 10, -4 }, { 40063, 10, -4 }, { 37747, 10, -4 }, { -40011, 10, -4 }, { -11095, 10, -4 }, { -681, 10, -4 }, { -188, 10, -2 }, { -1364, 10, -3 } }, z { { -1761, 10, -3 }, { 7964, 10, -4 }, { -13233, 10, -4 }, { 1503, 10, -4 }, { 7827, 10, -4 }, { 4089, 10, -4 }, { -3371, 10, -4 }, { 3033, 10, -4 }, { -224, 10, -4 }, { 7323, 10, -4 }, { -5331, 10, -4 }, { -1594, 10, -4 }, { -3704, 10, -4 }, { -231, 10, -4 }, { -7595, 10, -4 }, { 5759, 10, -4 }, { -11289, 10, -4 }, { 15749, 10, -4 }, { -1207, 10, -4 }, { 12142, 10, -4 }, { 14638, 10, -4 }, { -1724, 10, -4 }, { -14194, 10, -4 }, { 9259, 10, -4 }, { -7285, 10, -4 }, { 3977, 10, -4 }, { -10846, 10, -4 }, { 5539, 10, -4 }, { 18118, 10, -4 }, { -16071, 10, -4 }, { 10723, 10, -4 }, { -4195, 10, -4 }, { -3456, 10, -4 }, { 4431, 10, -4 }, { -21692, 10, -4 }, { 26209, 10, -4 }, { -3852, 10, -4 }, { 19848, 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 "03E0A4A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 331117, 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 { 40723, 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 { "10062212 137 18186523193840654099", "10366900 7 17774150198349905276", "10616163 171 18409733932651552998", "11045977 3 17988917834784148728", "11046707 91 18334013865302083128", "11370993 144 17274546421176860290", "11552529 35 17774716558180272906", "12236239 1 17604159116405505772", "12346177 29 18341323444737085543", "12363563 72 18337954605096615967", "12553582 1 18333729117591759683", "12633257 1 17918283051478316705", "12670546 177 13407376078445922976", "12714826 92 17967808319416257597", "12788726 201 18189632561332512224", "12990986 174 18409166649081339978", "13083527 12 17695887196834112405", "13140716 1 18412263960414920833", "13583140 156 15194991786730561882", "13911987 19 14563687326500126518", "14081887 123 18270673165316096554", "14787075 74 18115873082662270692", "15042514 8 18409455791307422841", "15537594 2 18040723523854743170", "16752209 62 18115293467882196085", "17492 89 18195247951925616131", "17804303 29 18413392016527182329", "17977361 122 18260264131606746187", "1813 80 17603874351673361142", "18186145 218 12252182939945746924", "18915474 69 18114470036746497086", "19141452 34 18272933817210313971", "200 152 16371295415989059780", "20281475 54 18335422399816237468", "20291156 8 18333733549892448967", "20600515 1 18271536311750929941", "21452121 199 18336542845394429348", "21634736 98 18114190764956374268", "21650355 55 18412259502334020849", "21713013 43 15357985611172553931", "23184049 29 18266740362616170101", "232386 152 18335706056662708317", "23366157 5 18044663241553035013", "23402539 116 18200584801210212909", "23557571 272 18200881677585777252", "23559900 14 18270686368546821916", "23598288 3 17896338955667672933", "23728640 28 18410858737847819331", "339767 52 18260821601129150114", "351380 3 17822296751678465274", "465052 167 17969809491415065113", "5281201 14 12685099142366147874", "5385378 56 17763474920404223625", "5486654 36 18187657950265519075", "559249 180 17969216729212530833", "568465 68 17346881147858262724", "5902787 121 18410858788791619956", "5924683 9 17774991432277676695", "602551 16 18340205194240875898", "7970288 3 18262238944564051171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 952, 10, -2 }, { 294, 10, -2 }, { 13, 10, -1 }, { 449, 10, -2 }, { 24, 10, -2 }, { 14, 10, -2 }, { 512, 10, -2 }, { -189, 10, -2 }, { -363, 10, -2 }, { 11, 10, -2 }, { 112, 10, -2 }, { 22, 10, -2 }, { -45, 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 { 828433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 98, 173, 143, 71, 107, 118, 193, 176, 167, 194, 67, 59, 164, 195, 54, 192, 158, 178, 87, 63, 126, 150, 116, 62, 207, 185, 73, 66, 131, 110, 109, 186, 175, 50, 94, 137, 135, 10, 204, 20, 188, 174, 152, 160, 171, 141, 48, 138, 33, 32, 154, 189, 179, 42, 187, 129, 134, 191, 142, 83, 25, 65, 17, 123, 103, 86, 28, 112, 180, 84, 139, 88, 39, 60, 205, 124, 166, 201, 2, 34, 133, 91, 190, 78, 81, 206, 184, 148, 157, 183, 101, 169, 214, 177, 31, 151, 24, 105, 146, 23, 70, 125, 47, 3, 136, 127, 53, 80, 64, 77, 56, 153, 210, 100, 156, 162, 68, 29, 170, 93, 163, 44, 79, 182, 165, 198, 51, 200, 108, 38, 199, 69, 212, 168, 113, 147, 61, 211, 49, 197, 122, 96, 203, 35, 155, 172, 58, 159, 85, 111, 45, 92, 208, 90, 19, 89, 95, 117, 52, 145, 76, 104, 128, 74, 22, 161, 144, 213, 26, 181, 115, 82, 5, 106, 102, 202, 72, 21, 114, 75, 41, 55, 13, 119, 14, 209, 46, 36, 15, 130, 12, 120, 196, 16, 11, 37, 99, 18, 7, 9, 140, 132, 149, 30, 97, 4, 6, 8, 57, 43, 40, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.08", "11 0.45", "12 0.66", "13 0.2", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.57", "6 0.06", "7 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 13 15 16 rings", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }