PC-Compounds ::= { { id { id cid 3850682 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { cl, o, o, o, o, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 21, 29, 17, 28, 34, 31, 35, 9, 12, 17, 8, 10, 11, 36, 9, 37, 38, 39, 40, 13, 14, 15, 16, 18, 41, 42, 19, 43, 20, 44, 22, 45, 23, 46, 26, 24, 27, 21, 47, 21, 48, 25, 49, 25, 50, 28, 51, 52, 53, 54, 30, 55, 31, 32, 33, 56, 31, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 36, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -10866, 10, -4 }, { 12763, 10, -4 }, { -17111, 10, -4 }, { 39043, 10, -4 }, { 52262, 10, -4 }, { -4942, 10, -4 }, { -27314, 10, -4 }, { -22347, 10, -4 }, { -951, 10, -3 }, { -16528, 10, -4 }, { -40355, 10, -4 }, { 4158, 10, -4 }, { -11327, 10, -4 }, { -11887, 10, -4 }, { -43513, 10, -4 }, { -49139, 10, -4 }, { -9411, 10, -4 }, { 16931, 10, -4 }, { -1485, 10, -4 }, { -2044, 10, -4 }, { 3156, 10, -4 }, { -55453, 10, -4 }, { -61079, 10, -4 }, { 22164, 10, -4 }, { -64236, 10, -4 }, { -4153, 10, -4 }, { 23568, 10, -4 }, { 34036, 10, -4 }, { 24989, 10, -4 }, { 35437, 10, -4 }, { 4067, 10, -3 }, { 3644, 10, -3 }, { 27008, 10, -4 }, { 31654, 10, -4 }, { 58419, 10, -4 }, { -29553, 10, -4 }, { -20335, 10, -4 }, { -30276, 10, -4 }, { -11469, 10, -4 }, { -1535, 10, -4 }, { -1196, 10, -4 }, { 671, 10, -3 }, { -14835, 10, -4 }, { -15735, 10, -4 }, { -36946, 10, -4 }, { -46796, 10, -4 }, { 2539, 10, -4 }, { 1402, 10, -4 }, { -579, 10, -2 }, { -67916, 10, -4 }, { 16586, 10, -4 }, { -73527, 10, -4 }, { 6725, 10, -4 }, { -7174, 10, -4 }, { 19729, 10, -4 }, { 24793, 10, -4 }, { 40055, 10, -4 }, { 34774, 10, -4 }, { 46014, 10, -4 }, { 37116, 10, -4 }, { 27276, 10, -4 }, { 36326, 10, -4 }, { 18716, 10, -4 }, { 31257, 10, -4 }, { 21707, 10, -4 }, { 37058, 10, -4 }, { 52044, 10, -4 }, { 61561, 10, -4 }, { 67501, 10, -4 } }, y { { -68935, 10, -4 }, { 41724, 10, -4 }, { -43246, 10, -4 }, { 6478, 10, -4 }, { -2422, 10, -4 }, { -29374, 10, -4 }, { 1518, 10, -4 }, { -11625, 10, -4 }, { -17272, 10, -4 }, { 12322, 10, -4 }, { 6804, 10, -4 }, { -27188, 10, -4 }, { 16759, 10, -4 }, { 17767, 10, -4 }, { 4363, 10, -4 }, { 1409, 10, -3 }, { -41875, 10, -4 }, { -20589, 10, -4 }, { 2664, 10, -3 }, { 27649, 10, -4 }, { 32086, 10, -4 }, { 9206, 10, -4 }, { 18932, 10, -4 }, { -9993, 10, -4 }, { 16491, 10, -4 }, { -53838, 10, -4 }, { -25058, 10, -4 }, { -3865, 10, -4 }, { 38836, 10, -4 }, { -18932, 10, -4 }, { -8335, 10, -4 }, { 3912, 10, -3 }, { 48915, 10, -4 }, { 10435, 10, -4 }, { -7586, 10, -4 }, { -1225, 10, -4 }, { -10053, 10, -4 }, { -19205, 10, -4 }, { -19665, 10, -4 }, { -9805, 10, -4 }, { -20971, 10, -4 }, { -36468, 10, -4 }, { 1261, 10, -3 }, { 14425, 10, -4 }, { -1107, 10, -4 }, { 16071, 10, -4 }, { 3005, 10, -3 }, { 31819, 10, -4 }, { 7341, 10, -4 }, { 24609, 10, -4 }, { -6949, 10, -4 }, { 20271, 10, -4 }, { -54406, 10, -4 }, { -53212, 10, -4 }, { -33369, 10, -4 }, { 28784, 10, -4 }, { -22941, 10, -4 }, { 31736, 10, -4 }, { 36941, 10, -4 }, { 48896, 10, -4 }, { 59132, 10, -4 }, { 47015, 10, -4 }, { 48534, 10, -4 }, { 2442, 10, -4 }, { 14175, 10, -4 }, { 18794, 10, -4 }, { -6236, 10, -4 }, { -17995, 10, -4 }, { -1717, 10, -4 } }, z { { 2936, 10, -4 }, { 762, 10, -3 }, { 13669, 10, -4 }, { -17944, 10, -4 }, { 4823, 10, -4 }, { -345, 10, -4 }, { 6859, 10, -4 }, { 251, 10, -4 }, { 638, 10, -3 }, { 7069, 10, -4 }, { 1023, 10, -4 }, { -11567, 10, -4 }, { 19228, 10, -4 }, { -4906, 10, -4 }, { -12343, 10, -4 }, { 9045, 10, -4 }, { 413, 10, -3 }, { -724, 10, -3 }, { 19413, 10, -4 }, { -4721, 10, -4 }, { 7439, 10, -4 }, { -17686, 10, -4 }, { 3702, 10, -4 }, { -1465, 10, -3 }, { -9662, 10, -4 }, { -3549, 10, -4 }, { 4187, 10, -4 }, { -10633, 10, -4 }, { 854, 10, -4 }, { 8203, 10, -4 }, { 794, 10, -4 }, { 10862, 10, -4 }, { -10358, 10, -4 }, { -29485, 10, -4 }, { 16606, 10, -4 }, { 1728, 10, -3 }, { -10408, 10, -4 }, { 776, 10, -4 }, { 16904, 10, -4 }, { 6415, 10, -4 }, { -18839, 10, -4 }, { -16724, 10, -4 }, { 28637, 10, -4 }, { -14496, 10, -4 }, { -19013, 10, -4 }, { 19471, 10, -4 }, { 28912, 10, -4 }, { -14138, 10, -4 }, { -28102, 10, -4 }, { 9946, 10, -4 }, { -2344, 10, -3 }, { -13825, 10, -4 }, { -2685, 10, -4 }, { -14031, 10, -4 }, { 10039, 10, -4 }, { -356, 10, -3 }, { 17159, 10, -4 }, { 1878, 10, -3 }, { 603, 10, -3 }, { 1576, 10, -3 }, { -6411, 10, -4 }, { -15773, 10, -4 }, { -17493, 10, -4 }, { -36964, 10, -4 }, { -26829, 10, -4 }, { -3405, 10, -3 }, { 25411, 10, -4 }, { 15288, 10, -4 }, { 18331, 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 "003AC1BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1193006, 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 { 40602, 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 { "10090160 65 18264206903321736527", "1100329 8 18411698820244034064", "11578080 2 17395264255006620398", "11763715 3 17547317513950703135", "1361 2 18340762659125759584", "13911987 19 18263943076254518375", "14117953 113 18340205185667058188", "14725015 67 18268977697170056424", "15324884 4 17630907073699014078", "15439362 3 18337943597407348281", "15664445 248 18197214750630812017", "19319366 153 18268139860936502015", "20715895 44 17824542972577527085", "20764821 26 18340484589994654784", "20775438 99 18201429345824046558", "3298306 158 18055351602586707553", "4394409 98 18335135345729834908", "469060 322 18052545374224062633", "57527358 35 15865222197828041330", "6004065 56 18342727508375231969", "70251023 43 17546169602548160107", "9961470 85 18199173174483227296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6937, 10, -1 }, { 1096, 10, -2 }, { 823, 10, -2 }, { 181, 10, -2 }, { 858, 10, -2 }, { 965, 10, -2 }, { -61, 10, -2 }, { -646, 10, -2 }, { -139, 10, -2 }, { -275, 10, -2 }, { 145, 10, -2 }, { -91, 10, -2 }, { -87, 10, -2 }, { -5, 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 { 144738, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 140, 93, 11, 133, 52, 69, 114, 28, 111, 31, 125, 35, 42, 138, 59, 70, 49, 132, 78, 84, 128, 80, 61, 10, 65, 43, 66, 122, 27, 16, 13, 73, 71, 99, 8, 89, 45, 109, 64, 126, 142, 30, 4, 96, 77, 141, 74, 94, 26, 119, 51, 82, 79, 121, 44, 29, 127, 33, 6, 56, 85, 137, 103, 18, 2, 50, 95, 139, 131, 20, 37, 129, 92, 34, 83, 14, 7, 48, 23, 46, 15, 113, 36, 120, 55, 57, 72, 60, 24, 86, 115, 67, 75, 21, 116, 90, 117, 98, 39, 17, 106, 102, 3, 88, 91, 108, 134, 32, 19, 110, 101, 136, 12, 63, 97, 105, 118, 130, 112, 25, 76, 41, 68, 100, 38, 53, 107, 135, 54, 47, 5, 123, 22, 81, 87, 104, 9, 40, 62, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.29", "10 -0.14", "11 -0.14", "12 0.44", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.35", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "30 -0.15", "31 0.08", "34 0.28", "35 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "57 0.15", "6 -0.66", "7 0.29", "9 0.3" } }, { 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 { 13, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 29 32 33 hydrophobe", "6 10 13 14 19 20 21 rings", "6 11 15 16 22 23 25 rings", "6 18 24 27 28 30 31 rings" } } }, count { heavy-atom 35, 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 1 } } }