PC-Compounds ::= { { id { id cid 58650821 }, 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 { s, s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 30, 31, 32, 32, 32, 33, 36, 36, 36 }, aid2 { 19, 24, 25, 29, 31, 35, 21, 26, 26, 27, 14, 36, 33, 34, 19, 21, 22, 20, 27, 41, 16, 29, 32, 28, 29, 33, 34, 45, 30, 35, 35, 52, 53, 20, 37, 21, 38, 23, 26, 24, 25, 39, 40, 42, 43, 28, 30, 31, 44, 46, 47, 48, 34, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 11, bottom 20, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 12, top 19, bottom 21, below 38, parity clockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 8, right 28, rtop 27, rbottom 30, 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, 51, 52, 53 }, conformers { { x { { -9446, 10, -4 }, { 32767, 10, -4 }, { -47008, 10, -4 }, { -12709, 10, -4 }, { 16951, 10, -4 }, { 24401, 10, -4 }, { -49523, 10, -4 }, { -67118, 10, -4 }, { 7233, 10, -3 }, { 89398, 10, -4 }, { -2741, 10, -4 }, { -32241, 10, -4 }, { 58473, 10, -4 }, { -60612, 10, -4 }, { 54018, 10, -4 }, { 72144, 10, -4 }, { -52617, 10, -4 }, { -51596, 10, -4 }, { -10561, 10, -4 }, { -22831, 10, -4 }, { -12433, 10, -4 }, { 10267, 10, -4 }, { 16152, 10, -4 }, { 8683, 10, -4 }, { 3074, 10, -3 }, { 18006, 10, -4 }, { -44586, 10, -4 }, { -5253, 10, -3 }, { 50334, 10, -4 }, { -50994, 10, -4 }, { -47925, 10, -4 }, { 54272, 10, -4 }, { 67501, 10, -4 }, { 77487, 10, -4 }, { -50748, 10, -4 }, { -75704, 10, -4 }, { -8081, 10, -4 }, { -2799, 10, -3 }, { 1194, 10, -3 }, { 10993, 10, -4 }, { -2975, 10, -3 }, { 34456, 10, -4 }, { 3689, 10, -3 }, { -4623, 10, -3 }, { 77962, 10, -4 }, { 50502, 10, -4 }, { 46431, 10, -4 }, { 62511, 10, -4 }, { -80808, 10, -4 }, { -69908, 10, -4 }, { -83216, 10, -4 }, { -53783, 10, -4 }, { -50078, 10, -4 } }, y { { 1838, 10, -4 }, { 7015, 10, -4 }, { 36686, 10, -4 }, { -36942, 10, -4 }, { -2234, 10, -3 }, { -3624, 10, -3 }, { -13836, 10, -4 }, { 4192, 10, -4 }, { 31377, 10, -4 }, { 14265, 10, -4 }, { -21447, 10, -4 }, { -13594, 10, -4 }, { 854, 10, -4 }, { -5929, 10, -4 }, { 19382, 10, -4 }, { 217, 10, -3 }, { 22108, 10, -4 }, { 45365, 10, -4 }, { -16196, 10, -4 }, { -22449, 10, -4 }, { -29042, 10, -4 }, { -18346, 10, -4 }, { -7839, 10, -4 }, { 1853, 10, -4 }, { -4234, 10, -4 }, { -26481, 10, -4 }, { -10264, 10, -4 }, { -1056, 10, -4 }, { 9431, 10, -4 }, { 13644, 10, -4 }, { 19702, 10, -4 }, { -10238, 10, -4 }, { 21724, 10, -4 }, { 12333, 10, -4 }, { 34493, 10, -4 }, { -1959, 10, -4 }, { -20866, 10, -4 }, { -29926, 10, -4 }, { 12134, 10, -4 }, { -5, 10, -2 }, { -96, 10, -2 }, { 439, 10, -4 }, { -1315, 10, -3 }, { 15227, 10, -4 }, { -4781, 10, -4 }, { -18457, 10, -4 }, { -7143, 10, -4 }, { -14143, 10, -4 }, { 5886, 10, -4 }, { -8098, 10, -4 }, { -8086, 10, -4 }, { 44505, 10, -4 }, { 54772, 10, -4 } }, z { { -17052, 10, -4 }, { 5237, 10, -4 }, { -11347, 10, -4 }, { 8394, 10, -4 }, { 18196, 10, -4 }, { 1625, 10, -4 }, { -19315, 10, -4 }, { 16261, 10, -4 }, { -9644, 10, -4 }, { 433, 10, -4 }, { -6272, 10, -4 }, { -3434, 10, -4 }, { 11688, 10, -4 }, { 9067, 10, -4 }, { -2939, 10, -4 }, { 9917, 10, -4 }, { 9251, 10, -4 }, { 13374, 10, -4 }, { -17296, 10, -4 }, { -10281, 10, -4 }, { -748, 10, -4 }, { -3947, 10, -4 }, { -1011, 10, -3 }, { -1924, 10, -3 }, { -8673, 10, -4 }, { 6354, 10, -4 }, { -8739, 10, -4 }, { 143, 10, -4 }, { 4513, 10, -4 }, { -1543, 10, -4 }, { -13546, 10, -4 }, { 20052, 10, -4 }, { -3803, 10, -4 }, { 2423, 10, -4 }, { 5257, 10, -4 }, { 25742, 10, -4 }, { -26901, 10, -4 }, { -16435, 10, -4 }, { -17358, 10, -4 }, { -29687, 10, -4 }, { 5587, 10, -4 }, { -17864, 10, -4 }, { -7098, 10, -4 }, { -23238, 10, -4 }, { 14468, 10, -4 }, { 13885, 10, -4 }, { 27038, 10, -4 }, { 26135, 10, -4 }, { 31391, 10, -4 }, { 32706, 10, -4 }, { 20663, 10, -4 }, { 23245, 10, -4 }, { 9887, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037EF0C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 867338, 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 { 86607, 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 18334576850016059093", "10369192 42 16988850488742929591", "10391435 84 8934711159151648836", "11135609 201 18342179956064196395", "11227688 84 11599424967199193687", "11456790 92 18188478105005355210", "12422481 6 17822842079259745358", "12975358 362 17841721699443691233", "13726171 33 18129109931350329617", "13782708 43 11530481125708776540", "14951699 99 18339920424554796181", "15347590 135 18261121777099986417", "15510800 12 12757439315356245737", "15604295 49 17914887876502252024", "15776043 110 17967531302821549184", "16112460 7 18260265300154595916", "18603816 31 12685370825170663971", "19304152 47 18260549996562454533", "21033648 29 18336275539799418087", "21307412 95 9078829642369500705", "22889206 1 17897432909354729859", "23522609 53 18041008392720872156", "2747138 104 14201387280344055916", "2838139 119 17988633125522886772", "32027 91 8069735279060844975", "4169191 19 18261382356638964478", "4280585 95 9511466619326170511", "5104073 3 18116435843573379459", "54039377 194 10159693638563764717", "636775 72 18197772405370326288", "9896288 288 18267867374783483942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67148, 10, -2 }, { 2269, 10, -2 }, { 459, 10, -2 }, { 188, 10, -2 }, { 2202, 10, -2 }, { 168, 10, -2 }, { 39, 10, -2 }, { 2086, 10, -2 }, { 917, 10, -2 }, { -339, 10, -2 }, { 3, 10, -1 }, { -21, 10, -1 }, { -19, 10, -2 }, { -169, 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 { 1397187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 213, 203, 189, 104, 211, 120, 87, 74, 162, 179, 154, 17, 205, 19, 114, 129, 142, 164, 123, 22, 192, 152, 128, 55, 49, 121, 149, 215, 106, 166, 21, 159, 115, 196, 185, 155, 71, 193, 108, 163, 72, 30, 117, 24, 13, 206, 167, 73, 146, 148, 25, 48, 110, 186, 191, 27, 177, 176, 84, 175, 107, 194, 151, 143, 195, 180, 37, 138, 181, 171, 132, 99, 79, 58, 131, 198, 100, 98, 199, 124, 14, 60, 170, 209, 76, 135, 109, 38, 214, 81, 201, 204, 20, 112, 62, 153, 144, 202, 63, 174, 42, 61, 157, 70, 53, 80, 65, 147, 212, 136, 158, 173, 208, 67, 15, 36, 32, 52, 66, 183, 127, 82, 33, 103, 172, 18, 78, 134, 102, 178, 44, 83, 4, 133, 130, 216, 188, 165, 182, 95, 26, 50, 126, 86, 141, 54, 169, 31, 97, 190, 116, 210, 197, 137, 168, 23, 139, 105, 200, 34, 35, 56, 69, 75, 119, 94, 43, 45, 187, 92, 2, 156, 96, 140, 184, 111, 64, 29, 46, 91, 85, 125, 88, 118, 150, 11, 160, 122, 207, 145, 47, 6, 161, 5, 16, 113, 93, 57, 8, 9, 59, 51, 90, 77, 39, 41, 10, 40, 89, 28, 68, 7, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.45", "10 -0.57", "11 -0.39", "12 -0.65", "13 -0.44", "14 -0.51", "15 -0.66", "16 -0.41", "17 -0.57", "18 -0.88", "19 0.44", "2 -0.37", "20 0.28", "21 0.58", "22 -0.14", "23 -0.28", "24 0.37", "25 0.37", "26 1.05", "27 0.63", "28 0.54", "29 0.64", "3 -0.08", "30 0.14", "31 -0.11", "32 0.37", "33 0.78", "34 0.63", "35 0.46", "36 0.28", "4 -0.57", "41 0.37", "44 0.15", "45 0.37", "5 -0.9", "52 0.4", "53 0.4", "6 -0.9", "7 -0.57", "8 -0.22", "9 -0.57" } }, { 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 { 96, 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 { "17", "1 10 acceptor", "1 12 donor", "1 14 acceptor", "1 15 donor", "1 16 donor", "1 18 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 17 18 35 cation", "3 5 6 26 anion", "4 11 19 20 21 rings", "5 3 17 30 31 35 rings", "6 1 11 19 22 23 24 rings", "6 13 15 16 29 33 34 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 28 } } }