PC-Compounds ::= { { id { id cid 17398176 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 9, 22, 9, 13, 34, 19, 22, 42, 6, 8, 9, 24, 7, 25, 26, 10, 27, 28, 11, 12, 29, 30, 31, 14, 32, 15, 33, 17, 18, 16, 35, 16, 36, 37, 19, 38, 20, 39, 21, 21, 40, 41, 23, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 24, 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 }, conformers { { x { { 14044, 10, -4 }, { -64737, 10, -4 }, { 159, 10, -3 }, { -45777, 10, -4 }, { 25555, 10, -4 }, { 36191, 10, -4 }, { 32147, 10, -4 }, { 31407, 10, -4 }, { 13189, 10, -4 }, { 42355, 10, -4 }, { 41115, 10, -4 }, { 2706, 10, -3 }, { -11645, 10, -4 }, { 46476, 10, -4 }, { 32422, 10, -4 }, { 42128, 10, -4 }, { -22184, 10, -4 }, { -14153, 10, -4 }, { -3523, 10, -3 }, { -27199, 10, -4 }, { -37737, 10, -4 }, { -59407, 10, -4 }, { -67609, 10, -4 }, { 22532, 10, -4 }, { 45758, 10, -4 }, { 3799, 10, -3 }, { 31184, 10, -4 }, { 22375, 10, -4 }, { 52218, 10, -4 }, { 43262, 10, -4 }, { 3932, 10, -3 }, { 446, 10, -2 }, { 19512, 10, -4 }, { 2516, 10, -4 }, { 53998, 10, -4 }, { 29037, 10, -4 }, { 46293, 10, -4 }, { -20221, 10, -4 }, { -654, 10, -3 }, { -29151, 10, -4 }, { -47551, 10, -4 }, { -43136, 10, -4 }, { -66269, 10, -4 }, { -64466, 10, -4 }, { -78197, 10, -4 } }, y { { 1423, 10, -3 }, { -138, 10, -3 }, { 3558, 10, -4 }, { -5549, 10, -4 }, { 5574, 10, -4 }, { 1667, 10, -3 }, { 29492, 10, -4 }, { -8032, 10, -4 }, { 8327, 10, -4 }, { 40562, 10, -4 }, { -9109, 10, -4 }, { -19431, 10, -4 }, { 4256, 10, -4 }, { -21585, 10, -4 }, { -31906, 10, -4 }, { -32983, 10, -4 }, { -996, 10, -4 }, { 10206, 10, -4 }, { -296, 10, -4 }, { 10905, 10, -4 }, { 5654, 10, -4 }, { -5773, 10, -4 }, { -12391, 10, -4 }, { 5326, 10, -4 }, { 13282, 10, -4 }, { 19164, 10, -4 }, { 27472, 10, -4 }, { 32963, 10, -4 }, { 37566, 10, -4 }, { 43076, 10, -4 }, { 49598, 10, -4 }, { -521, 10, -4 }, { -18744, 10, -4 }, { -1016, 10, -4 }, { -22439, 10, -4 }, { -40781, 10, -4 }, { -42698, 10, -4 }, { -5636, 10, -4 }, { 14464, 10, -4 }, { 15533, 10, -4 }, { 6568, 10, -4 }, { -9717, 10, -4 }, { -708, 10, -3 }, { -228, 10, -2 }, { -12158, 10, -4 } }, z { { -13494, 10, -4 }, { -4979, 10, -4 }, { 329, 10, -3 }, { 8399, 10, -4 }, { 5927, 10, -4 }, { 4577, 10, -4 }, { 11936, 10, -4 }, { 2446, 10, -4 }, { -2762, 10, -4 }, { 9803, 10, -4 }, { -7513, 10, -4 }, { 921, 10, -3 }, { -1667, 10, -4 }, { -10705, 10, -4 }, { 6018, 10, -4 }, { -3939, 10, -4 }, { 5811, 10, -4 }, { -14031, 10, -4 }, { 924, 10, -4 }, { -18918, 10, -4 }, { -11441, 10, -4 }, { 516, 10, -3 }, { 15947, 10, -4 }, { 16491, 10, -4 }, { 8778, 10, -4 }, { -5955, 10, -4 }, { 22666, 10, -4 }, { 8395, 10, -4 }, { 13487, 10, -4 }, { -813, 10, -4 }, { 15182, 10, -4 }, { -13156, 10, -4 }, { 16996, 10, -4 }, { 12331, 10, -4 }, { -18494, 10, -4 }, { 11284, 10, -4 }, { -6434, 10, -4 }, { 15455, 10, -4 }, { -20411, 10, -4 }, { -2855, 10, -3 }, { -15879, 10, -4 }, { 17303, 10, -4 }, { 25413, 10, -4 }, { 17115, 10, -4 }, { 13223, 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 "010979A000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 641431, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10912923 1 17417809586968503733", "114674 6 18259701194701880954", "11475781 23 17024841872153988231", "12107183 9 17912938188370471057", "12553582 1 18128810846928453454", "12596602 18 18059302066977840371", "12616971 3 17418088806886963069", "12633257 1 15410601576173145899", "12707595 3 18267576919472132086", "12730499 353 18337111267341699784", "12788726 201 16845307046122752041", "13009979 54 17345480280372402944", "13402501 40 18187091615730798779", "13533116 47 18413394245678109841", "13540713 4 18114728357412616733", "13673619 4 18263090937368008838", "13955234 65 18342453777224426528", "14347424 109 18271811203249079817", "15131766 46 17772736411492460937", "15142526 21 17555159621306086960", "15238133 3 15482677870424840563", "15842332 3 17273956090706973580", "17844677 252 18342177743887169289", "17859628 70 18411700972102218954", "1813 80 17702669831190027318", "1979834 28 18188490310247939964", "20369508 70 18338794525260045666", "20505436 4 17487902422046744132", "20645477 70 18411697664929655278", "20693207 138 18114179692240346614", "21049683 271 18335991900628877244", "21315759 148 18333735749728179321", "21344244 78 17845923057662691272", "2215653 11 18186798042221020783", "22182313 1 17895176806178511845", "23081809 10 17203609307472209137", "23557571 272 17603580824707551669", "23559900 14 17967536761650551311", "239999 70 17894630383211727024", "312423 11 18201727214770371480", "3178227 256 18411695526711383504", "3421961 26 18410009914617754080", "46194498 28 17749398069889354398", "465052 167 18342182119984298454", "5104073 3 18260540096494110713", "54076057 127 18059023898640494474", "5912855 24 17772461537674256167", "621550 34 18262790878078786468", "7399639 24 18188478176943956996", "7970288 3 18126849287745852774", "8863177 126 18334861619117147971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45163, 10, -2 }, { 1445, 10, -2 }, { 362, 10, -2 }, { 143, 10, -2 }, { 2327, 10, -2 }, { 93, 10, -2 }, { 29, 10, -2 }, { -528, 10, -2 }, { -312, 10, -2 }, { -917, 10, -2 }, { -11, 10, -1 }, { 89, 10, -2 }, { 29, 10, -2 }, { 279, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 943043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2542, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 53, 171, 119, 187, 87, 179, 152, 173, 68, 155, 186, 107, 127, 33, 92, 193, 18, 134, 102, 175, 153, 159, 67, 192, 113, 99, 131, 115, 46, 176, 42, 157, 137, 54, 98, 88, 51, 188, 122, 121, 94, 141, 58, 49, 174, 132, 50, 135, 65, 145, 111, 106, 182, 126, 101, 56, 143, 64, 26, 160, 103, 129, 164, 184, 149, 169, 114, 60, 112, 139, 130, 150, 166, 66, 177, 165, 125, 45, 24, 19, 25, 105, 39, 161, 91, 183, 100, 151, 120, 148, 133, 156, 86, 168, 191, 38, 73, 170, 44, 79, 80, 180, 55, 124, 144, 181, 185, 14, 47, 154, 69, 10, 178, 7, 70, 28, 74, 136, 172, 109, 17, 163, 110, 12, 34, 11, 147, 52, 83, 81, 117, 37, 77, 59, 123, 189, 84, 72, 20, 104, 6, 78, 93, 85, 140, 9, 162, 158, 1, 21, 63, 76, 167, 128, 108, 8, 41, 75, 48, 89, 57, 82, 142, 118, 146, 138, 31, 36, 190, 32, 22, 116, 90, 16, 62, 29, 95, 27, 61, 97, 40, 4, 43, 96, 23, 13, 15, 35, 30, 5, 71, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "11 -0.15", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 0.06", "3 -0.55", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.37", "5 0.2", "8 -0.14", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 13 17 18 19 20 21 rings", "6 8 11 12 14 15 16 rings" } } }, count { heavy-atom 23, 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 4 } } }