PC-Compounds ::= { { id { id cid 3870 }, 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 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25 }, aid2 { 17, 21, 12, 34, 13, 41, 16, 17, 23, 46, 23, 24, 11, 16, 29, 22, 24, 45, 12, 13, 17, 14, 26, 15, 27, 16, 18, 28, 19, 20, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 22, 42, 43, 23, 44, 25, 47, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 18, below 28, parity any, type tetrahedral }, tetrahedral { center 22, above 10, top 21, bottom 23, below 44, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -8133, 10, -4 }, { 15994, 10, -4 }, { 8959, 10, -4 }, { 50918, 10, -4 }, { 5324, 10, -4 }, { -38637, 10, -4 }, { -3074, 10, -3 }, { -50837, 10, -4 }, { 29621, 10, -4 }, { -40376, 10, -4 }, { 18964, 10, -4 }, { 21901, 10, -4 }, { 19449, 10, -4 }, { 3728, 10, -3 }, { 17613, 10, -4 }, { 4052, 10, -3 }, { 5998, 10, -4 }, { 43097, 10, -4 }, { 30527, 10, -4 }, { 1331, 10, -3 }, { -20688, 10, -4 }, { -34498, 10, -4 }, { -34306, 10, -4 }, { -48076, 10, -4 }, { -53184, 10, -4 }, { 18285, 10, -4 }, { 28851, 10, -4 }, { 41604, 10, -4 }, { 2907, 10, -3 }, { 9614, 10, -4 }, { 54042, 10, -4 }, { 39706, 10, -4 }, { 403, 10, -2 }, { 19268, 10, -4 }, { 3946, 10, -3 }, { 31385, 10, -4 }, { 30703, 10, -4 }, { 20562, 10, -4 }, { 3523, 10, -4 }, { 12433, 10, -4 }, { 12028, 10, -4 }, { -17227, 10, -4 }, { -21388, 10, -4 }, { -41162, 10, -4 }, { -38641, 10, -4 }, { -38494, 10, -4 }, { -57591, 10, -4 }, { -608, 10, -2 }, { -44978, 10, -4 } }, y { { 287, 10, -3 }, { 23625, 10, -4 }, { -15308, 10, -4 }, { 13097, 10, -4 }, { 5735, 10, -4 }, { -10106, 10, -4 }, { -26697, 10, -4 }, { 13166, 10, -4 }, { 3412, 10, -4 }, { 7647, 10, -4 }, { 887, 10, -4 }, { 11001, 10, -4 }, { -1358, 10, -3 }, { 12047, 10, -4 }, { -23933, 10, -4 }, { 9952, 10, -4 }, { 3458, 10, -4 }, { 2499, 10, -3 }, { -25428, 10, -4 }, { -37642, 10, -4 }, { -2832, 10, -4 }, { -4833, 10, -4 }, { -15066, 10, -4 }, { 15605, 10, -4 }, { 27935, 10, -4 }, { 8086, 10, -4 }, { -15722, 10, -4 }, { 3552, 10, -4 }, { 1447, 10, -4 }, { -20892, 10, -4 }, { 24534, 10, -4 }, { 26797, 10, -4 }, { 33604, 10, -4 }, { 26533, 10, -4 }, { -25056, 10, -4 }, { -17909, 10, -4 }, { -35052, 10, -4 }, { -41552, 10, -4 }, { -37163, 10, -4 }, { -44887, 10, -4 }, { -11785, 10, -4 }, { -12328, 10, -4 }, { 439, 10, -3 }, { -9019, 10, -4 }, { 10756, 10, -4 }, { -16885, 10, -4 }, { 3475, 10, -3 }, { 25104, 10, -4 }, { 33082, 10, -4 } }, z { { 3174, 10, -4 }, { 7928, 10, -4 }, { 14204, 10, -4 }, { -9536, 10, -4 }, { -19376, 10, -4 }, { 20873, 10, -4 }, { 759, 10, -3 }, { -18067, 10, -4 }, { -9655, 10, -4 }, { 199, 10, -3 }, { -221, 10, -4 }, { 1094, 10, -3 }, { 4669, 10, -4 }, { 10756, 10, -4 }, { -6611, 10, -4 }, { -3953, 10, -4 }, { -7358, 10, -4 }, { 16153, 10, -4 }, { -1476, 10, -3 }, { -1354, 10, -4 }, { -849, 10, -3 }, { -2198, 10, -4 }, { 9036, 10, -4 }, { -6349, 10, -4 }, { 613, 10, -4 }, { 20834, 10, -4 }, { 9908, 10, -4 }, { 16193, 10, -4 }, { -19593, 10, -4 }, { -13457, 10, -4 }, { 1623, 10, -3 }, { 264, 10, -2 }, { 9995, 10, -4 }, { -753, 10, -4 }, { -844, 10, -3 }, { -22613, 10, -4 }, { -20013, 10, -4 }, { 5864, 10, -4 }, { 3535, 10, -4 }, { -9525, 10, -4 }, { 22722, 10, -4 }, { -12729, 10, -4 }, { -16702, 10, -4 }, { -9853, 10, -4 }, { 11508, 10, -4 }, { 27962, 10, -4 }, { -6717, 10, -4 }, { 793, 10, -3 }, { 5692, 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 "00000F1E00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700377, 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 { 66035, 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 { "10366900 7 18341321254357012197", "11089746 13 18130776841715687549", "12403259 415 18340492282703179096", "12422481 6 18336528487825206994", "12500047 106 18335419076012437271", "12633257 1 17970040310666427827", "13533116 47 18269835325108763055", "13583140 156 18273216426179671311", "14178342 30 17967248728385659491", "14790565 3 18265337398796535516", "15375358 24 18335133189972561823", "1601671 61 18186239545821806820", "17980427 23 17386566993497212492", "20600515 1 16892832057796838578", "20645477 56 18334296474973027849", "20645477 70 18130505232510808839", "20832881 197 17833548990711142271", "21033648 29 18198613518284418648", "21120745 212 17191241734311480670", "21421861 104 17532642434796168896", "22393880 68 18201999949483087407", "23557571 272 18187091684549612123", "23559900 14 18335708195751353846", "268830 7 17561094566387412465", "495365 180 18341321198290133751", "5104073 3 18260827069017767875", "57724786 102 17987809501478338601", "59755656 215 18339360756631505620", "633830 44 18130779114207041956", "9709674 26 18410291407017362247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46729, 10, -2 }, { 108, 10, -1 }, { 349, 10, -2 }, { 157, 10, -2 }, { 1008, 10, -2 }, { 187, 10, -2 }, { 4, 10, -2 }, { -731, 10, -2 }, { -76, 10, -2 }, { -13, 10, -1 }, { 48, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { 239, 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 { 938921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2768, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 65, 122, 22, 120, 44, 66, 133, 54, 136, 10, 58, 49, 68, 89, 59, 73, 60, 129, 92, 104, 128, 98, 88, 12, 108, 17, 83, 78, 71, 143, 35, 96, 76, 139, 115, 141, 21, 105, 77, 57, 15, 95, 41, 99, 25, 67, 84, 3, 46, 119, 40, 90, 134, 124, 69, 132, 39, 127, 85, 33, 146, 80, 117, 87, 82, 19, 144, 107, 106, 26, 137, 37, 2, 121, 24, 36, 52, 51, 113, 118, 20, 47, 94, 74, 101, 64, 62, 11, 1, 9, 114, 130, 81, 111, 32, 112, 8, 45, 109, 34, 142, 79, 63, 125, 42, 53, 93, 55, 13, 23, 48, 70, 72, 147, 18, 5, 43, 138, 75, 135, 7, 116, 145, 126, 102, 86, 110, 6, 14, 103, 50, 29, 140, 16, 91, 30, 56, 38, 27, 28, 97, 61, 131, 31, 100, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.37", "10 -0.73", "11 0.36", "12 0.28", "13 0.28", "14 0.06", "16 0.57", "17 0.65", "2 -0.68", "21 0.23", "22 0.36", "23 0.66", "24 0.57", "25 0.06", "29 0.37", "3 -0.68", "34 0.4", "4 -0.57", "41 0.4", "45 0.37", "46 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { "13", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 15 19 20 hydrophobe", "3 6 7 23 anion", "5 9 11 12 14 16 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }