PC-Compound ::= { id { id cid 69136034 }, 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 }, element { o, o, o, o, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 6, 7, 8, 15, 10, 17, 35, 9, 10, 12, 8, 18, 19, 9, 13, 20, 21, 22, 11, 16, 23, 24, 14, 25, 14, 26, 27, 17, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 6469, 10, -4 }, { 42491, 10, -4 }, { -52783, 10, -4 }, { 77745, 10, -4 }, { -2927, 10, -3 }, { 18661, 10, -4 }, { -5118, 10, -4 }, { 30337, 10, -4 }, { -17397, 10, -4 }, { -42071, 10, -4 }, { -42505, 10, -4 }, { -28865, 10, -4 }, { -4715, 10, -4 }, { -16589, 10, -4 }, { 53806, 10, -4 }, { -56611, 10, -4 }, { 66416, 10, -4 }, { 19466, 10, -4 }, { 19392, 10, -4 }, { 29813, 10, -4 }, { 29857, 10, -4 }, { -17288, 10, -4 }, { -37213, 10, -4 }, { -37439, 10, -4 }, { -37971, 10, -4 }, { 444, 10, -3 }, { -16283, 10, -4 }, { 5367, 10, -3 }, { 53626, 10, -4 }, { -62039, 10, -4 }, { -62278, 10, -4 }, { -56322, 10, -4 }, { 66733, 10, -4 }, { 66827, 10, -4 }, { 85632, 10, -4 } }, y { { 4035, 10, -4 }, { -1089, 10, -4 }, { -3306, 10, -4 }, { 7671, 10, -4 }, { -3804, 10, -4 }, { -3378, 10, -4 }, { -3103, 10, -4 }, { 6298, 10, -4 }, { 3518, 10, -4 }, { 3098, 10, -4 }, { 18483, 10, -4 }, { -17748, 10, -4 }, { -17047, 10, -4 }, { -24368, 10, -4 }, { 75, 10, -2 }, { 24163, 10, -4 }, { -923, 10, -4 }, { -9596, 10, -4 }, { -9739, 10, -4 }, { 12938, 10, -4 }, { 12566, 10, -4 }, { 14374, 10, -4 }, { 22153, 10, -4 }, { 22063, 10, -4 }, { -2368, 10, -3 }, { -2286, 10, -3 }, { -35226, 10, -4 }, { 13775, 10, -4 }, { 14169, 10, -4 }, { 20903, 10, -4 }, { 20853, 10, -4 }, { 35103, 10, -4 }, { -7655, 10, -4 }, { -7054, 10, -4 }, { 1986, 10, -4 } }, z { { 92, 10, -4 }, { 98, 10, -4 }, { -23, 10, -4 }, { -198, 10, -4 }, { 2, 10, -4 }, { 8, 10, -3 }, { 39, 10, -4 }, { -97, 10, -4 }, { 51, 10, -4 }, { 15, 10, -4 }, { 83, 10, -4 }, { -6, 10, -3 }, { -22, 10, -4 }, { -74, 10, -4 }, { -56, 10, -4 }, { -92, 10, -4 }, { 163, 10, -4 }, { 909, 10, -3 }, { -8837, 10, -4 }, { 8617, 10, -4 }, { -9085, 10, -4 }, { 107, 10, -4 }, { -8779, 10, -4 }, { 9112, 10, -4 }, { -98, 10, -4 }, { -15, 10, -4 }, { -118, 10, -4 }, { -9051, 10, -4 }, { 865, 10, -3 }, { -9025, 10, -4 }, { 8673, 10, -4 }, { -56, 10, -4 }, { -8468, 10, -4 }, { 9227, 10, -4 }, { -46, 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 "041EEEA200000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442503, 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 { 35522, 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 { "10411042 1 17978511163908652235", "11315181 36 18113619031520214180", "117890 112 18412544306305531084", "12091667 2 18411701006065960979", "12236239 1 18040715866349715832", "12390115 104 18271258118867244073", "13533116 47 17775003432833272982", "13964095 4 18412267233897002852", "14251764 18 18259982669314236970", "14729087 3 18342734114077287296", "15042514 8 18121222236801706651", "15048467 5 18408603647814930368", "15242439 84 18060700611176290160", "15501527 16 18411140225160785937", "15778101 99 18410294704903028745", "16079462 125 17846488262790492464", "167882 2 18129383687622287279", "17093844 174 18341047501820657570", "19489759 90 18202563998863525626", "200 152 14476966678920329882", "20281389 69 18408321099186203072", "20621476 66 18409171004399587636", "20645477 56 18410011039514109141", "20645477 70 16845023316409673038", "20681677 155 18333730234742368242", "21426921 1 18340204215041651599", "220451 1 17458623428769552978", "23402539 116 18343578551280125260", "23536379 177 18335138696473913914", "23559900 14 18202278143700765896", "270888 7 18266740169854825433", "293599 30 18411136905356768465", "300161 21 18341890793022010218", "3545911 37 18413672422236098418", "4073 2 18113903818945722418", "4214541 1 18410855494941626272", "42788 4 18410855477867252128", "559249 180 18410290328917377778", "59755656 215 18342182125122836366", "6327066 14 18190453871265771773", "7062679 6 18334299760037719852", "7226269 152 18202003204963017160", "77188 2 16896800161034385407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1653, 10, -2 }, { 207, 10, -2 }, { 59, 10, -2 }, { 2974, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { -933, 10, -2 }, { 3, 10, -2 }, { -355, 10, -2 }, { 1, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 65416, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 193, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 107, 103, 64, 69, 77, 27, 72, 117, 63, 134, 76, 20, 111, 2, 67, 101, 30, 75, 128, 113, 70, 54, 81, 106, 82, 58, 112, 35, 92, 120, 129, 57, 49, 52, 46, 51, 34, 37, 91, 78, 73, 16, 68, 50, 130, 11, 131, 132, 1, 17, 42, 104, 97, 56, 94, 124, 93, 44, 71, 23, 79, 96, 4, 125, 89, 122, 66, 83, 10, 90, 38, 99, 7, 119, 47, 13, 3, 33, 41, 40, 127, 43, 5, 108, 45, 53, 29, 100, 114, 74, 28, 21, 118, 123, 102, 31, 86, 18, 115, 22, 48, 60, 25, 59, 80, 105, 55, 32, 84, 87, 98, 109, 26, 126, 133, 12, 24, 85, 116, 95, 36, 65, 15, 61, 88, 121, 19, 8, 14, 39, 6, 110, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "21", "1 -0.36", "10 0.42", "11 0.06", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.28", "17 0.28", "2 -0.56", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "35 0.4", "4 -0.68", "5 0.09", "6 0.28", "7 0.08", "8 0.28", "9 -0.15" } }, { 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 { 8, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "6 5 7 9 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }