PC-Compounds ::= { { id { id cid 56260870 }, 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 }, element { s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 30 }, aid2 { 3, 4, 27, 30, 18, 9, 9, 10, 13, 16, 15, 18, 44, 28, 11, 15, 31, 12, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 42, 43, 19, 20, 21, 22, 45, 23, 46, 25, 26, 24, 47, 24, 48, 49, 28, 50, 29, 51, 28, 29, 52, 53, 54, 55 }, order { double, double, single, single, double, single, 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, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 31, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -65792, 10, -4 }, { -2064, 10, -4 }, { -72235, 10, -4 }, { -70415, 10, -4 }, { -54545, 10, -4 }, { -50331, 10, -4 }, { 37059, 10, -4 }, { 874, 10, -4 }, { -49392, 10, -4 }, { 22383, 10, -4 }, { 18734, 10, -4 }, { 25301, 10, -4 }, { 43612, 10, -4 }, { 40332, 10, -4 }, { 15022, 10, -4 }, { 41383, 10, -4 }, { 54787, 10, -4 }, { -6703, 10, -4 }, { 55524, 10, -4 }, { 66474, 10, -4 }, { -21274, 10, -4 }, { 67946, 10, -4 }, { 78897, 10, -4 }, { 79632, 10, -4 }, { -28558, 10, -4 }, { -2767, 10, -3 }, { -48633, 10, -4 }, { -42237, 10, -4 }, { -41349, 10, -4 }, { -66762, 10, -4 }, { 18721, 10, -4 }, { 22153, 10, -4 }, { 7897, 10, -4 }, { 20958, 10, -4 }, { 23326, 10, -4 }, { 54498, 10, -4 }, { 40767, 10, -4 }, { 44862, 10, -4 }, { 44782, 10, -4 }, { 17502, 10, -4 }, { 17614, 10, -4 }, { 34245, 10, -4 }, { 41574, 10, -4 }, { -3529, 10, -4 }, { 46498, 10, -4 }, { 66088, 10, -4 }, { 68519, 10, -4 }, { 87995, 10, -4 }, { 89303, 10, -4 }, { -23599, 10, -4 }, { -22434, 10, -4 }, { -46077, 10, -4 }, { -7729, 10, -3 }, { -61285, 10, -4 }, { -62551, 10, -4 } }, y { { 4854, 10, -4 }, { -12, 10, -1 }, { -8158, 10, -4 }, { 15841, 10, -4 }, { -28532, 10, -4 }, { -22596, 10, -4 }, { 738, 10, -3 }, { 10695, 10, -4 }, { -20731, 10, -4 }, { 8469, 10, -4 }, { 19173, 10, -4 }, { 3264, 10, -3 }, { 20063, 10, -4 }, { 30929, 10, -4 }, { 10996, 10, -4 }, { -3316, 10, -4 }, { -889, 10, -3 }, { -963, 10, -4 }, { -19593, 10, -4 }, { -3345, 10, -4 }, { 347, 10, -4 }, { -24751, 10, -4 }, { -8501, 10, -4 }, { -19205, 10, -4 }, { -10613, 10, -4 }, { 12547, 10, -4 }, { 2825, 10, -4 }, { -9375, 10, -4 }, { 13788, 10, -4 }, { 10019, 10, -4 }, { -1057, 10, -4 }, { 1571, 10, -3 }, { 20457, 10, -4 }, { 37126, 10, -4 }, { 39575, 10, -4 }, { 19078, 10, -4 }, { 2345, 10, -3 }, { 28327, 10, -4 }, { 40443, 10, -4 }, { 20745, 10, -4 }, { 3389, 10, -4 }, { -1167, 10, -3 }, { -93, 10, -4 }, { 19401, 10, -4 }, { -23992, 10, -4 }, { 4863, 10, -4 }, { -33081, 10, -4 }, { -4213, 10, -4 }, { -23225, 10, -4 }, { -20135, 10, -4 }, { 21239, 10, -4 }, { 23406, 10, -4 }, { 11548, 10, -4 }, { 19389, 10, -4 }, { 2246, 10, -4 } }, z { { -1019, 10, -4 }, { 12066, 10, -4 }, { -137, 10, -4 }, { 7308, 10, -4 }, { 3327, 10, -4 }, { -17383, 10, -4 }, { -2037, 10, -4 }, { 8197, 10, -4 }, { -5023, 10, -4 }, { -3105, 10, -4 }, { -1357, 10, -3 }, { -10688, 10, -4 }, { 135, 10, -3 }, { -8891, 10, -4 }, { 10145, 10, -4 }, { 6912, 10, -4 }, { 2923, 10, -4 }, { 9324, 10, -4 }, { -5992, 10, -4 }, { 814, 10, -3 }, { 6738, 10, -4 }, { -9689, 10, -4 }, { 4442, 10, -4 }, { -4472, 10, -4 }, { 2114, 10, -4 }, { 8933, 10, -4 }, { 1885, 10, -4 }, { -311, 10, -4 }, { 6508, 10, -4 }, { -17996, 10, -4 }, { -7195, 10, -4 }, { -23425, 10, -4 }, { -14503, 10, -4 }, { -1683, 10, -4 }, { -1894, 10, -3 }, { 1281, 10, -4 }, { 1139, 10, -3 }, { -18545, 10, -4 }, { -5759, 10, -4 }, { 14451, 10, -4 }, { 17584, 10, -4 }, { 6631, 10, -4 }, { 17413, 10, -4 }, { 5424, 10, -4 }, { -10151, 10, -4 }, { 1525, 10, -3 }, { -16634, 10, -4 }, { 8539, 10, -4 }, { -7343, 10, -4 }, { 342, 10, -4 }, { 128, 10, -2 }, { 8281, 10, -4 }, { -20465, 10, -4 }, { -19171, 10, -4 }, { -24387, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035A790600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 706887, 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 { 55927, 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 14979949281722698816", "10595046 47 18266744777879694605", "10670039 82 15357971235605726207", "11135609 99 18060699499022646070", "11135926 11 18342173329019498271", "11386260 185 18114176471057833284", "11621639 179 17242999165392775077", "11719270 70 17632580435722157078", "11991303 11 15647342982390215067", "12166972 35 18413392051177084456", "12236239 1 18336265725910059361", "12645989 146 18407763629299971172", "13533116 47 18340207500733636256", "13540713 4 17170416240803680344", "1361 4 18123191461409622059", "14068700 675 18340489968138105368", "15183329 4 18040433265891204626", "15419008 91 18267281227785095328", "1577012 14 18337394945109352861", "15849732 13 18272930505933083774", "18603816 31 17131253728561204589", "18681886 176 18411694405244611634", "20028762 73 18342739607557009598", "21033648 29 15068887703578198493", "22224240 67 11671772763624390912", "22956985 138 13900249647110936204", "23522609 53 17841183183548270737", "23559900 14 18272642498242700425", "249057 3 18335138683161854339", "29717793 49 18409449198094961872", "3004659 81 18408882941006043584", "3103668 31 17751073618305501036", "3633792 109 18410013213316635792", "4073 2 18114186397058991890", "4340502 62 11384109735705018992", "437815 12 18333453119278879548", "559249 180 18342457049915860507", "59682541 35 12103549893056540726", "59755656 520 17022621988189785163", "6081469 158 18262238799473490510", "9689198 14 11386369223182837298", "99344 41 18272089361878320630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 242, 10, -1 }, { 306, 10, -2 }, { 124, 10, -2 }, { 188, 10, -2 }, { 71, 10, -2 }, { -31, 10, -2 }, { -1182, 10, -2 }, { -361, 10, -2 }, { 231, 10, -2 }, { -121, 10, -2 }, { -57, 10, -2 }, { 14, 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 { 1208974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 63, 122, 96, 71, 21, 3, 90, 118, 80, 102, 40, 67, 48, 57, 104, 19, 128, 136, 85, 20, 2, 61, 52, 130, 115, 17, 103, 47, 59, 91, 58, 51, 114, 41, 25, 100, 78, 11, 94, 14, 36, 56, 64, 28, 134, 55, 13, 87, 101, 22, 31, 83, 70, 129, 9, 86, 68, 126, 76, 98, 79, 88, 123, 72, 44, 46, 109, 29, 92, 37, 53, 23, 39, 6, 4, 5, 95, 73, 30, 84, 45, 66, 132, 112, 107, 77, 32, 106, 24, 74, 26, 89, 33, 82, 108, 38, 7, 127, 65, 120, 10, 111, 119, 49, 35, 34, 124, 99, 43, 105, 69, 42, 16, 54, 137, 125, 133, 60, 117, 12, 110, 131, 75, 27, 116, 8, 135, 50, 62, 15, 18, 97, 113, 121, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.2", "10 0.27", "13 0.27", "15 0.3", "16 0.41", "17 -0.14", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.13", "29 -0.15", "3 -0.65", "30 0.11", "4 -0.65", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "6 -0.52", "7 -0.81", "8 -0.73", "9 0.91" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "1 8 donor", "6 17 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }