PC-Compounds ::= { { id { id cid 3033948 }, 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 }, element { 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 23, 27, 24, 28, 23, 7, 13, 14, 16, 18, 42, 8, 9, 29, 10, 15, 16, 11, 30, 31, 13, 32, 33, 12, 19, 34, 14, 17, 35, 36, 37, 38, 39, 18, 20, 21, 40, 41, 22, 23, 24, 25, 43, 44, 45, 46, 26, 47, 48, 26, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 19, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 14, below 35, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 11, lbottom 23, right 24, rtop 3, rbottom 48, parity same, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -15847, 10, -4 }, { 29368, 10, -4 }, { 39077, 10, -4 }, { 15043, 10, -4 }, { -1413, 10, -4 }, { -30915, 10, -4 }, { -6763, 10, -4 }, { -20969, 10, -4 }, { 2409, 10, -4 }, { -24865, 10, -4 }, { 16564, 10, -4 }, { 21791, 10, -4 }, { -11826, 10, -4 }, { 11519, 10, -4 }, { -30611, 10, -4 }, { -21879, 10, -4 }, { 3522, 10, -3 }, { -36048, 10, -4 }, { 25636, 10, -4 }, { -34346, 10, -4 }, { 40745, 10, -4 }, { -45205, 10, -4 }, { 22657, 10, -4 }, { 35827, 10, -4 }, { -43605, 10, -4 }, { -48986, 10, -4 }, { 2714, 10, -3 }, { 50283, 10, -4 }, { -7306, 10, -4 }, { -1706, 10, -4 }, { 2619, 10, -4 }, { -29051, 10, -4 }, { -32258, 10, -4 }, { 15728, 10, -4 }, { 23222, 10, -4 }, { -11775, 10, -4 }, { -10757, 10, -4 }, { 14794, 10, -4 }, { 10687, 10, -4 }, { 34305, 10, -4 }, { 4269, 10, -3 }, { -33517, 10, -4 }, { -30249, 10, -4 }, { 35211, 10, -4 }, { 40702, 10, -4 }, { 51118, 10, -4 }, { -49341, 10, -4 }, { 42181, 10, -4 }, { -4669, 10, -3 }, { -56167, 10, -4 }, { 33097, 10, -4 }, { 30356, 10, -4 }, { 16577, 10, -4 }, { 59145, 10, -4 }, { 52432, 10, -4 }, { 48162, 10, -4 } }, y { { 4361, 10, -4 }, { -13908, 10, -4 }, { -767, 10, -3 }, { -28389, 10, -4 }, { 21245, 10, -4 }, { -9159, 10, -4 }, { 9455, 10, -4 }, { 8758, 10, -4 }, { -2585, 10, -4 }, { 23565, 10, -4 }, { 64, 10, -3 }, { 13862, 10, -4 }, { 31414, 10, -4 }, { 25281, 10, -4 }, { 835, 10, -4 }, { 1389, 10, -4 }, { 18131, 10, -4 }, { -9508, 10, -4 }, { -10995, 10, -4 }, { 2438, 10, -4 }, { 30333, 10, -4 }, { -18502, 10, -4 }, { -18798, 10, -4 }, { -14403, 10, -4 }, { -6535, 10, -4 }, { -16923, 10, -4 }, { -20774, 10, -4 }, { -13557, 10, -4 }, { 11473, 10, -4 }, { -11305, 10, -4 }, { -494, 10, -3 }, { 25475, 10, -4 }, { 26934, 10, -4 }, { 211, 10, -3 }, { 12237, 10, -4 }, { 36124, 10, -4 }, { 39253, 10, -4 }, { 34152, 10, -4 }, { 28085, 10, -4 }, { 20099, 10, -4 }, { 10261, 10, -4 }, { -15734, 10, -4 }, { 10426, 10, -4 }, { 39419, 10, -4 }, { 29096, 10, -4 }, { 32015, 10, -4 }, { -26492, 10, -4 }, { -22874, 10, -4 }, { -548, 10, -3 }, { -23776, 10, -4 }, { -15859, 10, -4 }, { -312, 10, -2 }, { -20187, 10, -4 }, { -1316, 10, -3 }, { -7818, 10, -4 }, { -23891, 10, -4 } }, z { { 26914, 10, -4 }, { 20044, 10, -4 }, { -22609, 10, -4 }, { 9362, 10, -4 }, { 4181, 10, -4 }, { 15096, 10, -4 }, { -2713, 10, -4 }, { 3028, 10, -4 }, { -612, 10, -4 }, { 4823, 10, -4 }, { -5777, 10, -4 }, { 467, 10, -4 }, { 2968, 10, -4 }, { -1236, 10, -4 }, { -5398, 10, -4 }, { 16709, 10, -4 }, { -5566, 10, -4 }, { 2191, 10, -4 }, { -3103, 10, -4 }, { -18631, 10, -4 }, { 1491, 10, -4 }, { -2906, 10, -4 }, { 9277, 10, -4 }, { -11128, 10, -4 }, { -24046, 10, -4 }, { -16243, 10, -4 }, { 32408, 10, -4 }, { -28993, 10, -4 }, { -13524, 10, -4 }, { -5849, 10, -4 }, { 10085, 10, -4 }, { 14777, 10, -4 }, { -2535, 10, -4 }, { -16644, 10, -4 }, { 11253, 10, -4 }, { -6943, 10, -4 }, { 1053, 10, -3 }, { 4282, 10, -4 }, { -1182, 10, -3 }, { -16308, 10, -4 }, { -4251, 10, -4 }, { 22351, 10, -4 }, { -24717, 10, -4 }, { -1048, 10, -4 }, { 12368, 10, -4 }, { -1606, 10, -4 }, { 314, 10, -3 }, { -8879, 10, -4 }, { -34413, 10, -4 }, { -20665, 10, -4 }, { 40145, 10, -4 }, { 31583, 10, -4 }, { 35203, 10, -4 }, { -22561, 10, -4 }, { -38057, 10, -4 }, { -31956, 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 "002E4B5C0000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 876074, 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 { 50924, 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 18118118297636996020", "11578080 2 17604973850437919244", "12553582 1 18410859832853638947", "12596599 1 17845102778838216898", "12788726 201 18131351891488852217", "13009979 54 17059513854238224462", "13083527 12 18192402282656803896", "13224815 77 18413392029227207932", "13911987 19 17900831753067510405", "14114206 34 18115604646541294956", "14468879 13 14490485157525765451", "17134984 74 17837747269941265687", "17909252 39 17987818392181675094", "192875 21 18117257191159212755", "20645477 70 18411978104528974261", "21315764 21 16226878918302623883", "22393880 68 18408886217665365316", "23557571 272 17630869535051220489", "23559900 14 17632292311619003077", "238 59 18040716991104016434", "312423 11 17917725607525405484", "4409770 3 14168424342244717089", "463206 1 18194957676660818135", "57527295 17 18041271106852723419", "70251023 43 18342465815474373030", "7970288 3 18131074844106927383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 961, 10, -2 }, { 326, 10, -2 }, { 255, 10, -2 }, { 156, 10, -2 }, { 167, 10, -2 }, { -6, 10, -1 }, { -449, 10, -2 }, { 552, 10, -2 }, { -207, 10, -2 }, { -52, 10, -2 }, { -146, 10, -2 }, { -198, 10, -2 }, { -83, 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 { 1168864, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3006, 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 { 12, 8, 73, 71, 93, 17, 37, 70, 55, 57, 29, 42, 58, 19, 27, 7, 92, 78, 45, 53, 2, 11, 69, 36, 67, 52, 75, 91, 49, 4, 5, 24, 41, 46, 90, 50, 14, 22, 77, 9, 72, 68, 30, 13, 38, 26, 56, 1, 80, 84, 76, 86, 28, 10, 39, 65, 66, 18, 25, 6, 51, 74, 15, 59, 81, 88, 61, 85, 43, 33, 63, 82, 31, 23, 87, 83, 79, 94, 89, 54, 48, 60, 44, 64, 47, 35, 62, 34, 32, 40, 21, 20, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "11 0.14", "13 0.27", "14 0.27", "15 -0.14", "16 0.57", "18 0.12", "19 -0.12", "2 -0.43", "20 -0.15", "22 -0.15", "23 0.71", "24 -0.07", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "3 -0.36", "4 -0.57", "42 0.37", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.55", "7 0.27", "8 0.2" } }, { 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 { 64, 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 { "10", "1 1 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 7 8 10 13 rings", "5 6 8 15 16 18 rings", "6 15 18 20 22 25 26 rings", "6 5 7 9 11 12 14 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }