PC-Compounds ::= { { id { id cid 60158710 }, 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, 56, 57 }, element { o, o, o, o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 19, 22, 17, 19, 21, 25, 27, 9, 16, 17, 21, 24, 47, 9, 10, 11, 19, 12, 13, 30, 31, 14, 32, 33, 13, 15, 34, 35, 17, 20, 36, 18, 37, 38, 18, 39, 40, 41, 42, 21, 43, 44, 23, 45, 46, 48, 49, 50, 25, 51, 52, 26, 28, 53, 28, 29, 54, 55, 56, 57 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 20, bottom 17, below 36, parity counterclockwise, 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, 56, 57 }, conformers { { x { { 3706, 10, -4 }, { 21975, 10, -4 }, { 24508, 10, -4 }, { -18607, 10, -4 }, { -42963, 10, -4 }, { 31181, 10, -4 }, { -28308, 10, -4 }, { 1638, 10, -3 }, { 294, 10, -2 }, { 17808, 10, -4 }, { 4973, 10, -4 }, { 38674, 10, -4 }, { 32985, 10, -4 }, { 6768, 10, -4 }, { 52672, 10, -4 }, { 44416, 10, -4 }, { 20557, 10, -4 }, { 55815, 10, -4 }, { 15625, 10, -4 }, { -4432, 10, -4 }, { -17651, 10, -4 }, { 1654, 10, -4 }, { -11933, 10, -4 }, { -42108, 10, -4 }, { -47156, 10, -4 }, { -55444, 10, -4 }, { -48634, 10, -4 }, { -56402, 10, -4 }, { -45461, 10, -4 }, { 12524, 10, -4 }, { 13958, 10, -4 }, { 4947, 10, -4 }, { -4746, 10, -4 }, { 36258, 10, -4 }, { 35686, 10, -4 }, { 6368, 10, -4 }, { 53927, 10, -4 }, { 59687, 10, -4 }, { 43781, 10, -4 }, { 46397, 10, -4 }, { 65157, 10, -4 }, { 57399, 10, -4 }, { -2261, 10, -4 }, { -5338, 10, -4 }, { 2102, 10, -4 }, { 9472, 10, -4 }, { -26506, 10, -4 }, { -12601, 10, -4 }, { -19839, 10, -4 }, { -13841, 10, -4 }, { -43148, 10, -4 }, { -47996, 10, -4 }, { -60207, 10, -4 }, { -62059, 10, -4 }, { -48831, 10, -4 }, { -34664, 10, -4 }, { -5034, 10, -3 } }, y { { -22333, 10, -4 }, { 31751, 10, -4 }, { -16079, 10, -4 }, { 10168, 10, -4 }, { -2914, 10, -4 }, { 12202, 10, -4 }, { 24019, 10, -4 }, { -7712, 10, -4 }, { -556, 10, -4 }, { -1741, 10, -3 }, { 2299, 10, -4 }, { -7338, 10, -4 }, { -19779, 10, -4 }, { 13277, 10, -4 }, { -2665, 10, -4 }, { 18396, 10, -4 }, { 20072, 10, -4 }, { 8224, 10, -4 }, { -15735, 10, -4 }, { 23613, 10, -4 }, { 18362, 10, -4 }, { -30371, 10, -4 }, { -36985, 10, -4 }, { 20836, 10, -4 }, { 9549, 10, -4 }, { 9011, 10, -4 }, { -11503, 10, -4 }, { -466, 10, -3 }, { -25742, 10, -4 }, { -26915, 10, -4 }, { -12849, 10, -4 }, { 6916, 10, -4 }, { -2641, 10, -4 }, { -28603, 10, -4 }, { -20953, 10, -4 }, { 872, 10, -3 }, { 1256, 10, -4 }, { -10979, 10, -4 }, { 24523, 10, -4 }, { 25221, 10, -4 }, { 13314, 10, -4 }, { 3488, 10, -4 }, { 32536, 10, -4 }, { 26977, 10, -4 }, { -24028, 10, -4 }, { -38026, 10, -4 }, { 30676, 10, -4 }, { -43213, 10, -4 }, { -29446, 10, -4 }, { -43219, 10, -4 }, { 1823, 10, -3 }, { 29874, 10, -4 }, { 17407, 10, -4 }, { -8961, 10, -4 }, { -29223, 10, -4 }, { -27392, 10, -4 }, { -31876, 10, -4 } }, z { { -8896, 10, -4 }, { -822, 10, -3 }, { -16759, 10, -4 }, { -18254, 10, -4 }, { -92, 10, -4 }, { 126, 10, -4 }, { -2312, 10, -4 }, { 4438, 10, -4 }, { 4957, 10, -4 }, { 16293, 10, -4 }, { 5441, 10, -4 }, { 11813, 10, -4 }, { 17801, 10, -4 }, { -5198, 10, -4 }, { 13629, 10, -4 }, { 2053, 10, -4 }, { -4486, 10, -4 }, { 33, 10, -2 }, { -8351, 10, -4 }, { -3986, 10, -4 }, { -9157, 10, -4 }, { -20557, 10, -4 }, { -1966, 10, -3 }, { -5176, 10, -4 }, { 3341, 10, -4 }, { 14306, 10, -4 }, { 8781, 10, -4 }, { 1784, 10, -3 }, { 6985, 10, -4 }, { 1497, 10, -3 }, { 25516, 10, -4 }, { 15415, 10, -4 }, { 4288, 10, -4 }, { 12208, 10, -4 }, { 28336, 10, -4 }, { -15183, 10, -4 }, { 23784, 10, -4 }, { 12353, 10, -4 }, { 11135, 10, -4 }, { -6292, 10, -4 }, { 5916, 10, -4 }, { -6482, 10, -4 }, { -9987, 10, -4 }, { 6414, 10, -4 }, { -2948, 10, -3 }, { -21135, 10, -4 }, { 5146, 10, -4 }, { -10678, 10, -4 }, { -18884, 10, -4 }, { -28438, 10, -4 }, { -15765, 10, -4 }, { -3301, 10, -4 }, { 19162, 10, -4 }, { 25981, 10, -4 }, { -2828, 10, -4 }, { 7695, 10, -4 }, { 14623, 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 "0395F2F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 425636, 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 { 45866, 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 { "10675989 125 16602350959811101245", "11488393 25 17985277261548701310", "12035758 1 17915446213449468754", "12422481 6 18411979161117549226", "12633257 1 18408608029098219539", "13583140 156 17750213864346068159", "13782708 43 15286184079359455010", "144659 39 18335974298929569575", "14787075 74 17603304834831242016", "14790565 3 17682410495777122044", "14955137 171 18343021065063460096", "1601671 61 18272371992332680586", "16110190 28 18335425668908653825", "17349148 13 14996292374838814129", "1979834 28 18271821085936925507", "20764821 26 16953691495383975435", "21197605 99 18190469443972518651", "23559900 14 18051426071618900109", "25222932 49 18113616785273684050", "392239 28 18186519916812048257", "5104073 3 18262228911578086992", "581034 39 17845934142841932847", "6371380 46 17186448941397707245", "6431902 208 17968096469162185843", "6823239 73 18197795318176104423", "7064713 232 18131632313813212707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5575, 10, -1 }, { 1222, 10, -2 }, { 375, 10, -2 }, { 179, 10, -2 }, { 888, 10, -2 }, { 133, 10, -2 }, { -23, 10, -2 }, { -176, 10, -2 }, { 705, 10, -2 }, { 89, 10, -2 }, { -205, 10, -2 }, { 29, 10, -2 }, { 142, 10, -2 }, { -21, 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 { 1197814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 114, 108, 107, 82, 19, 127, 57, 94, 133, 24, 112, 124, 128, 56, 55, 34, 122, 132, 9, 30, 78, 97, 110, 44, 43, 37, 25, 62, 123, 61, 17, 85, 92, 69, 99, 21, 101, 49, 16, 86, 88, 120, 134, 96, 73, 45, 79, 29, 136, 74, 51, 93, 109, 118, 126, 65, 18, 42, 115, 4, 52, 100, 48, 28, 15, 7, 121, 103, 80, 106, 76, 67, 2, 91, 46, 71, 95, 113, 54, 102, 8, 105, 13, 72, 90, 111, 125, 84, 89, 14, 53, 64, 60, 119, 129, 22, 39, 104, 27, 131, 33, 11, 81, 32, 41, 135, 38, 70, 23, 31, 20, 130, 68, 40, 117, 47, 87, 5, 66, 98, 77, 3, 116, 59, 63, 75, 50, 83, 36, 12, 26, 10, 35, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.43", "12 -0.28", "13 0.14", "14 0.06", "15 0.14", "16 0.3", "17 0.57", "19 0.66", "2 -0.57", "20 0.06", "21 0.57", "22 0.28", "24 0.48", "25 -0.04", "26 -0.15", "27 -0.04", "28 -0.15", "29 0.18", "3 -0.57", "4 -0.57", "47 0.37", "5 -0.28", "53 0.15", "54 0.15", "6 -0.47", "7 -0.73", "8 0.2", "9 -0.03" } }, { 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 { 94, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 5 25 26 27 28 rings", "5 8 9 10 12 13 rings", "6 6 8 9 11 14 17 rings", "6 6 9 12 15 16 18 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }