PC-Compounds ::= { { id { id cid 69608244 }, 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 }, element { cl, f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 23, 8, 9, 7, 11, 34, 11, 28, 22, 28, 12, 13, 14, 15, 10, 32, 33, 17, 18, 16, 14, 35, 15, 36, 37, 19, 22, 23, 38, 24, 39, 21, 40, 21, 26, 27, 41, 42, 25, 25, 43, 44, 29, 45, 30, 46, 47, 31, 48, 31, 49, 50 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 19, ltop 16, lbottom 40, right 21, rtop 20, rbottom 41, parity any, 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, 46, 47, 48, 49, 50 }, conformers { { x { { -29314, 10, -4 }, { -8171, 10, -3 }, { -37709, 10, -4 }, { 14781, 10, -4 }, { 1379, 10, -3 }, { 33349, 10, -4 }, { 1514, 10, -4 }, { -24858, 10, -4 }, { -46302, 10, -4 }, { -60434, 10, -4 }, { 21187, 10, -4 }, { -6468, 10, -4 }, { -3692, 10, -4 }, { -19653, 10, -4 }, { -16878, 10, -4 }, { 34532, 10, -4 }, { -64587, 10, -4 }, { -69422, 10, -4 }, { 42679, 10, -4 }, { 6394, 10, -3 }, { 55935, 10, -4 }, { 40144, 10, -4 }, { -77723, 10, -4 }, { -82559, 10, -4 }, { -8671, 10, -3 }, { 59428, 10, -4 }, { 76129, 10, -4 }, { 20405, 10, -4 }, { 67104, 10, -4 }, { 83806, 10, -4 }, { 79294, 10, -4 }, { -43541, 10, -4 }, { -45346, 10, -4 }, { 20443, 10, -4 }, { -2456, 10, -4 }, { 2422, 10, -4 }, { -20749, 10, -4 }, { -57678, 10, -4 }, { -66321, 10, -4 }, { 37104, 10, -4 }, { 61288, 10, -4 }, { 50505, 10, -4 }, { -89557, 10, -4 }, { -96937, 10, -4 }, { 50126, 10, -4 }, { 79808, 10, -4 }, { 14704, 10, -4 }, { 63621, 10, -4 }, { 93298, 10, -4 }, { 85278, 10, -4 } }, y { { -10029, 10, -4 }, { -16219, 10, -4 }, { 12378, 10, -4 }, { -4393, 10, -4 }, { -28042, 10, -4 }, { -41134, 10, -4 }, { -208, 10, -4 }, { 8114, 10, -4 }, { 11355, 10, -4 }, { 9568, 10, -4 }, { -1692, 10, -3 }, { -6376, 10, -4 }, { 10122, 10, -4 }, { -2216, 10, -4 }, { 14283, 10, -4 }, { -17093, 10, -4 }, { -2739, 10, -4 }, { 20214, 10, -4 }, { -4994, 10, -4 }, { 8024, 10, -4 }, { -3967, 10, -4 }, { -2961, 10, -3 }, { -4401, 10, -4 }, { 18551, 10, -4 }, { 6242, 10, -4 }, { 18146, 10, -4 }, { 9403, 10, -4 }, { -39637, 10, -4 }, { 29649, 10, -4 }, { 20903, 10, -4 }, { 31027, 10, -4 }, { 2838, 10, -4 }, { 20459, 10, -4 }, { 2262, 10, -4 }, { -14348, 10, -4 }, { 15022, 10, -4 }, { 22405, 10, -4 }, { -11106, 10, -4 }, { 29863, 10, -4 }, { 3553, 10, -4 }, { -12495, 10, -4 }, { -31072, 10, -4 }, { 26839, 10, -4 }, { 4945, 10, -4 }, { 17441, 10, -4 }, { 1627, 10, -4 }, { -48729, 10, -4 }, { 37512, 10, -4 }, { 21979, 10, -4 }, { 39976, 10, -4 } }, z { { 1957, 10, -3 }, { 9117, 10, -4 }, { 1384, 10, -4 }, { -5732, 10, -4 }, { -5917, 10, -4 }, { -74, 10, -3 }, { -3868, 10, -4 }, { -192, 10, -4 }, { -995, 10, -3 }, { -5238, 10, -4 }, { -4013, 10, -4 }, { 5766, 10, -4 }, { -11664, 10, -4 }, { 7604, 10, -4 }, { -9827, 10, -4 }, { -506, 10, -4 }, { -15, 10, -3 }, { -5942, 10, -4 }, { 1594, 10, -4 }, { 938, 10, -4 }, { -972, 10, -4 }, { 1007, 10, -4 }, { 4231, 10, -4 }, { -156, 10, -3 }, { 3526, 10, -4 }, { 9407, 10, -4 }, { -57, 10, -2 }, { -4143, 10, -4 }, { 1124, 10, -3 }, { -3869, 10, -4 }, { 4601, 10, -4 }, { -16318, 10, -4 }, { -15987, 10, -4 }, { -10928, 10, -4 }, { 11982, 10, -4 }, { -192, 10, -2 }, { -15919, 10, -4 }, { 434, 10, -4 }, { -9865, 10, -4 }, { 5307, 10, -4 }, { -5086, 10, -4 }, { 3899, 10, -4 }, { -2104, 10, -4 }, { 6939, 10, -4 }, { 14967, 10, -4 }, { -12351, 10, -4 }, { -5608, 10, -4 }, { 17874, 10, -4 }, { -9037, 10, -4 }, { 6035, 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 "0426233400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1110035, 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 { 40734, 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 { "10 15 18186800296767497720", "10050765 1 18123187900929076661", "10165383 225 18410573999249819060", "10319688 67 16732983132751981865", "10391435 84 18114180840067512595", "10835480 77 18408322160169400805", "10930396 42 16878215459075612836", "10939801 23 18343018891889195023", "11181472 205 17630334039278224673", "11315181 36 18272370846737254193", "11374522 155 18261395615209295396", "12144603 126 17917997153576990345", "12592606 108 8646771096887817996", "14142895 15 18413103987609531381", "14168556 18 18336545010215708325", "14216079 64 8790889588379073900", "14461889 52 18187086160789452026", "14565420 104 18408598159390103794", "14675020 138 16298387929253170410", "14849402 71 18343865528680459977", "15328829 1 16917349255482732761", "15419008 91 17896025565163558949", "15890870 6 18411420648915358112", "16992787 43 18343865519842215625", "19315958 150 18411985728734571971", "21130935 74 18263365807196980971", "21315759 40 12973894697749023221", "21521721 280 18341331111396412899", "21987483 16 18113056030360236155", "22224240 67 18334857229665209454", "23522609 53 17417260827455329281", "23845131 108 18408322216316076298", "24771293 8 18113901546301614725", "24771750 20 17824559683763299493", "3418910 222 18342748403392049873", "34797466 226 17989209205175371694", "4073 2 18335422361752706907", "437795 51 18343580763272737240", "4403749 210 18266742574756611946", "45377200 153 15841259459378164751", "4625314 4 18340769256311765310", "5109719 28 18411143554008730712", "5758199 1 18342174479289784460", "9849439 229 18335143133512708532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61175, 10, -2 }, { 2878, 10, -2 }, { 382, 10, -2 }, { 107, 10, -2 }, { 1763, 10, -2 }, { 317, 10, -2 }, { 25, 10, -2 }, { -2205, 10, -2 }, { 278, 10, -2 }, { -77, 10, -1 }, { -5, 10, -2 }, { 38, 10, -2 }, { -12, 10, -2 }, { 248, 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 { 1326747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3321, 10, -1 } } } } }, 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 { 2, 99, 95, 111, 91, 56, 36, 166, 105, 170, 139, 174, 127, 13, 163, 58, 25, 61, 150, 68, 108, 29, 66, 161, 43, 71, 176, 123, 113, 158, 73, 17, 18, 21, 144, 104, 152, 149, 34, 64, 134, 72, 79, 109, 178, 76, 44, 84, 87, 50, 160, 55, 92, 164, 89, 38, 102, 74, 153, 19, 145, 48, 26, 8, 107, 37, 28, 122, 131, 136, 181, 80, 39, 57, 59, 23, 82, 93, 128, 4, 175, 130, 49, 116, 171, 67, 70, 120, 173, 88, 90, 121, 52, 98, 101, 51, 155, 30, 31, 115, 159, 7, 16, 83, 97, 14, 135, 33, 78, 81, 165, 10, 77, 180, 141, 140, 177, 132, 146, 96, 147, 3, 117, 63, 9, 1, 151, 46, 112, 86, 137, 54, 69, 110, 11, 60, 148, 114, 125, 119, 172, 154, 168, 179, 41, 47, 6, 100, 138, 143, 124, 22, 27, 85, 133, 157, 169, 129, 24, 15, 65, 103, 142, 94, 53, 32, 62, 126, 12, 45, 156, 20, 162, 40, 35, 5, 106, 167, 75, 42, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "10 -0.14", "11 0.41", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.19", "20 0.03", "21 -0.18", "22 0.16", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.47", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.62", "7 0.1", "8 0.08", "9 0.42" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 3 acceptor", "1 4 donor", "3 4 5 11 cation", "3 5 6 28 cation", "6 10 17 18 23 24 25 rings", "6 20 26 27 29 30 31 rings", "6 5 6 11 16 22 28 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }