PC-Compounds ::= { { id { id cid 6741386 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 18, 37, 19, 38, 22, 23, 24, 8, 16, 33, 9, 17, 34, 24, 35, 24, 36, 12, 14, 16, 13, 15, 17, 18, 25, 19, 26, 20, 27, 21, 28, 29, 30, 22, 23, 22, 31, 23, 32 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 14, right 16, rtop 6, rbottom 29, parity any, type planar }, planar { left 11, ltop 13, lbottom 15, right 17, rtop 7, 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 }, conformers { { x { { 68522, 10, -4 }, { -74384, 10, -4 }, { 82379, 10, -4 }, { -81698, 10, -4 }, { 869, 10, -4 }, { 24155, 10, -4 }, { -23132, 10, -4 }, { 11789, 10, -4 }, { -11081, 10, -4 }, { 4493, 10, -3 }, { -44759, 10, -4 }, { 50701, 10, -4 }, { -53685, 10, -4 }, { 52632, 10, -4 }, { -49137, 10, -4 }, { 32638, 10, -4 }, { -32625, 10, -4 }, { 6302, 10, -3 }, { -659, 10, -2 }, { 64967, 10, -4 }, { -61267, 10, -4 }, { 71085, 10, -4 }, { -70575, 10, -4 }, { 555, 10, -4 }, { 45037, 10, -4 }, { -50302, 10, -4 }, { 4829, 10, -3 }, { -42681, 10, -4 }, { 28359, 10, -4 }, { -29385, 10, -4 }, { 70785, 10, -4 }, { -64624, 10, -4 }, { 26766, 10, -4 }, { -24725, 10, -4 }, { 11562, 10, -4 }, { -11346, 10, -4 }, { 62076, 10, -4 }, { -82598, 10, -4 } }, y { { -19948, 10, -4 }, { 21389, 10, -4 }, { 4191, 10, -4 }, { -4618, 10, -4 }, { -11405, 10, -4 }, { -4238, 10, -4 }, { -6706, 10, -4 }, { -226, 10, -3 }, { -3453, 10, -4 }, { 5577, 10, -4 }, { 897, 10, -4 }, { -7179, 10, -4 }, { 12241, 10, -4 }, { 17783, 10, -4 }, { -12381, 10, -4 }, { 6073, 10, -4 }, { 2668, 10, -4 }, { -7887, 10, -4 }, { 10672, 10, -4 }, { 17466, 10, -4 }, { -14334, 10, -4 }, { 4543, 10, -4 }, { -2891, 10, -4 }, { -6199, 10, -4 }, { -16341, 10, -4 }, { 22114, 10, -4 }, { 27282, 10, -4 }, { -21001, 10, -4 }, { 15638, 10, -4 }, { 12625, 10, -4 }, { 2651, 10, -3 }, { -24191, 10, -4 }, { -13805, 10, -4 }, { -1649, 10, -3 }, { 1774, 10, -4 }, { 578, 10, -4 }, { -26994, 10, -4 }, { 1798, 10, -3 } }, z { { -9992, 10, -4 }, { -6227, 10, -4 }, { -1289, 10, -3 }, { -13526, 10, -4 }, { -2217, 10, -4 }, { 10459, 10, -4 }, { 10277, 10, -4 }, { 16079, 10, -4 }, { 15991, 10, -4 }, { 2956, 10, -4 }, { 2618, 10, -4 }, { -997, 10, -4 }, { 802, 10, -4 }, { 1208, 10, -4 }, { -1366, 10, -4 }, { 8155, 10, -4 }, { 7907, 10, -4 }, { -6237, 10, -4 }, { -4493, 10, -4 }, { -3993, 10, -4 }, { -6689, 10, -4 }, { -8113, 10, -4 }, { -8647, 10, -4 }, { 8936, 10, -4 }, { 26, 10, -3 }, { 3819, 10, -4 }, { 4171, 10, -4 }, { -129, 10, -4 }, { 11076, 10, -4 }, { 10855, 10, -4 }, { -5337, 10, -4 }, { -9696, 10, -4 }, { 8469, 10, -4 }, { 8266, 10, -4 }, { 25378, 10, -4 }, { 25289, 10, -4 }, { -8144, 10, -4 }, { -10173, 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 "0066DD8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563722, 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 { 58962, 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 12829490342103970635", "10066227 49 17774727459229660286", "10454371 7 18337108973882586837", "11135609 127 18339922749398953268", "11297750 10 13914822552117640426", "11386260 185 18342745152476093076", "11719270 70 17489869311036547606", "11991303 11 17774715476107348671", "12082328 90 18060137631306089581", "13177829 20 8286195050319427122", "13668630 136 16487262062584616556", "13673619 4 14836404731085400499", "13685833 64 14620796007163756322", "13885169 127 12607415373404701547", "14251752 14 17917991676438561878", "14251764 18 12468360163150497931", "14933364 13 18408604768658723041", "15183329 4 18343304747357494520", "15419008 91 13038619579458030082", "15461852 350 15791735230970599147", "15716309 27 11743838075665685595", "1577012 14 17894905218458914795", "17093844 174 10952056641855211739", "1818759 1 14692577636662778620", "18335252 114 18334855026558334132", "190975 80 10015575104101398456", "2026 5 15338846334731781445", "21150785 3 18342458157584620450", "221357 26 18411419506095420024", "22224240 67 11386365950249206465", "22956985 138 15049238194177267756", "23576562 1 18190178082545594957", "246663 6 15339122359711315119", "3663271 9 8286206049736064061", "3711267 37 15936417718978581196", "504843 32 16008751351066160011", "5758199 1 16950562177674172083", "59682541 35 13840271398772487781", "59682541 52 18342742910402106146", "9953998 17 8430317948847925517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44464, 10, -2 }, { 2886, 10, -2 }, { 164, 10, -2 }, { 123, 10, -2 }, { 174, 10, -2 }, { 29, 10, -2 }, { -18, 10, -2 }, { 4, 10, 0 }, { 1469, 10, -2 }, { -14, 10, -2 }, { 37, 10, -2 }, { -7, 10, -2 }, { -14, 10, -2 }, { 32, 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 { 941633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2452, 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 { 1, 205, 212, 241, 10, 125, 103, 68, 197, 138, 179, 40, 221, 257, 173, 253, 261, 6, 207, 189, 248, 80, 13, 7, 223, 252, 2, 216, 265, 201, 256, 234, 236, 4, 203, 217, 50, 112, 11, 162, 165, 219, 140, 237, 18, 115, 233, 188, 77, 226, 200, 215, 230, 86, 71, 163, 251, 119, 176, 17, 202, 211, 187, 5, 194, 255, 54, 129, 155, 12, 161, 222, 206, 220, 263, 65, 193, 214, 79, 146, 171, 177, 166, 120, 218, 228, 108, 145, 84, 266, 260, 3, 198, 210, 153, 37, 192, 118, 97, 85, 178, 98, 249, 141, 148, 95, 100, 91, 264, 48, 250, 41, 231, 209, 106, 53, 175, 246, 9, 168, 181, 242, 42, 259, 156, 70, 159, 110, 139, 245, 169, 52, 213, 204, 142, 43, 57, 90, 232, 62, 116, 56, 94, 117, 32, 150, 186, 131, 66, 127, 137, 180, 128, 195, 81, 113, 72, 184, 122, 151, 134, 75, 45, 147, 172, 158, 96, 99, 160, 185, 133, 89, 225, 76, 109, 239, 29, 93, 73, 244, 107, 59, 224, 82, 123, 262, 46, 24, 243, 190, 174, 247, 199, 235, 196, 143, 152, 22, 182, 34, 14, 144, 238, 63, 126, 132, 101, 258, 28, 83, 64, 102, 149, 183, 49, 154, 61, 55, 16, 67, 227, 15, 44, 157, 208, 191, 240, 8, 87, 38, 78, 25, 35, 105, 47, 170, 27, 254, 31, 124, 92, 51, 58, 135, 167, 60, 30, 88, 121, 111, 21, 36, 33, 130, 136, 20, 74, 23, 229, 164, 19, 114, 104, 69, 26, 39 } } } } }, 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 -0.53", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.05", "17 -0.05", "18 0.09", "19 0.09", "2 -0.53", "20 -0.14", "21 -0.14", "22 0.54", "23 0.54", "24 0.69", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.37", "36 0.37", "37 0.45", "38 0.45", "4 -0.57", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 6, 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 { "11", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 10 12 14 18 20 22 rings", "6 11 13 15 19 21 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 450 } } }