PC-Compounds ::= { { id { id cid 8110996 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 17, 12, 19, 7, 8, 12, 9, 10, 14, 11, 19, 34, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 12, 13, 32, 15, 16, 33, 17, 18, 35, 36, 37, 38, 39, 40, 20, 21, 41, 23, 22, 42, 22, 43, 44, 45, 46, 47 }, order { single, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 13, bottom 12, below 32, 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 }, conformers { { x { { -39178, 10, -4 }, { 24102, 10, -4 }, { 45357, 10, -4 }, { 7068, 10, -4 }, { -20612, 10, -4 }, { 41717, 10, -4 }, { 1745, 10, -4 }, { -234, 10, -3 }, { -11178, 10, -4 }, { -15299, 10, -4 }, { 28865, 10, -4 }, { 19869, 10, -4 }, { 283, 10, -2 }, { -34284, 10, -4 }, { 3249, 10, -3 }, { 37349, 10, -4 }, { -44008, 10, -4 }, { -38948, 10, -4 }, { 4893, 10, -3 }, { -57569, 10, -4 }, { -52509, 10, -4 }, { -61818, 10, -4 }, { 61951, 10, -4 }, { 857, 10, -3 }, { -2, 10, -2 }, { -4337, 10, -4 }, { 2032, 10, -4 }, { -8954, 10, -4 }, { -15587, 10, -4 }, { -22536, 10, -4 }, { -13458, 10, -4 }, { 26779, 10, -4 }, { 17999, 10, -4 }, { 45432, 10, -4 }, { 32083, 10, -4 }, { 25733, 10, -4 }, { 42729, 10, -4 }, { 47896, 10, -4 }, { 36381, 10, -4 }, { 34573, 10, -4 }, { -31886, 10, -4 }, { -64952, 10, -4 }, { -55822, 10, -4 }, { -72376, 10, -4 }, { 67137, 10, -4 }, { 59978, 10, -4 }, { 68372, 10, -4 } }, y { { -25779, 10, -4 }, { -4071, 10, -4 }, { -14366, 10, -4 }, { -5951, 10, -4 }, { -1762, 10, -4 }, { -1492, 10, -4 }, { -4341, 10, -4 }, { -12037, 10, -4 }, { 3821, 10, -4 }, { -3983, 10, -4 }, { 3828, 10, -4 }, { -2417, 10, -4 }, { 19127, 10, -4 }, { 961, 10, -4 }, { 24327, 10, -4 }, { 25359, 10, -4 }, { -9205, 10, -4 }, { 1432, 10, -3 }, { -1019, 10, -3 }, { -6175, 10, -4 }, { 17349, 10, -4 }, { 7103, 10, -4 }, { -14424, 10, -4 }, { 527, 10, -4 }, { -14416, 10, -4 }, { -22214, 10, -4 }, { -12848, 10, -4 }, { 14239, 10, -4 }, { 3751, 10, -4 }, { -94, 10, -2 }, { 5732, 10, -4 }, { 243, 10, -4 }, { 22393, 10, -4 }, { 625, 10, -4 }, { 35286, 10, -4 }, { 20963, 10, -4 }, { 21538, 10, -4 }, { 2293, 10, -3 }, { 36268, 10, -4 }, { 21782, 10, -4 }, { 22488, 10, -4 }, { -14041, 10, -4 }, { 27686, 10, -4 }, { 9463, 10, -4 }, { -5774, 10, -4 }, { -21716, 10, -4 }, { -18967, 10, -4 } }, z { { 3067, 10, -4 }, { -19755, 10, -4 }, { 17563, 10, -4 }, { -4095, 10, -4 }, { -554, 10, -4 }, { -1503, 10, -4 }, { 9448, 10, -4 }, { -13464, 10, -4 }, { 9231, 10, -4 }, { -14099, 10, -4 }, { 2076, 10, -4 }, { -8286, 10, -4 }, { 1615, 10, -4 }, { 697, 10, -4 }, { -12181, 10, -4 }, { 12303, 10, -4 }, { 243, 10, -3 }, { 266, 10, -4 }, { 6578, 10, -4 }, { 3658, 10, -4 }, { 1493, 10, -4 }, { 3188, 10, -4 }, { 325, 10, -4 }, { 16371, 10, -4 }, { 13324, 10, -4 }, { -9898, 10, -4 }, { -23464, 10, -4 }, { 6605, 10, -4 }, { 19273, 10, -4 }, { -20307, 10, -4 }, { -18855, 10, -4 }, { 12135, 10, -4 }, { 3517, 10, -4 }, { -10722, 10, -4 }, { -12277, 10, -4 }, { -20093, 10, -4 }, { -14846, 10, -4 }, { 10627, 10, -4 }, { 12293, 10, -4 }, { 22274, 10, -4 }, { -1099, 10, -4 }, { 4984, 10, -4 }, { 1115, 10, -4 }, { 414, 10, -3 }, { -3909, 10, -4 }, { -7578, 10, -4 }, { 792, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "007BC39400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731002, 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 { 35521, 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 { "10319926 262 18410006645868236211", "10366900 7 15647051560105637393", "11045977 3 18334015016669621939", "11089746 13 18410285887968335477", "11405975 8 18408322202734030091", "12166972 35 17822298984919482725", "12236239 1 18412825785329224266", "12403259 118 18201996634068826389", "12403259 415 17312813883730499837", "12553582 1 14345791677614642662", "12596602 18 18411415125049008194", "12616971 3 18130783477798440357", "13167823 11 18261391186701704835", "13533116 47 17967812730315898754", "13583140 156 18263065674354614695", "13785724 45 18052540968015618062", "14251718 22 9727628410587118579", "14251764 18 18040715862197205706", "14341114 176 18334859419766409472", "14573314 32 9079122146241881075", "14849402 71 18261114127669019956", "15788980 27 18272368676633778095", "15849732 13 18201719531870028710", "17349148 13 17703791422796363186", "17844677 252 18409737274452347793", "17980427 23 16557881542964424688", "18222031 100 15285355145748747815", "19489759 90 18411700963812600835", "20715895 44 18058449811937705753", "21315763 129 18343019982721126105", "21315764 268 18409442614021334669", "2215653 11 11169907321356368225", "23402539 116 18408601453239441231", "23522609 53 17387720239809151036", "23557571 272 17703512069354493448", "23559900 14 18058741203698426015", "23569943 247 16734376106441419883", "23622692 88 18272647935803009774", "2838139 119 18271799083020616917", "3004659 81 18412265034425529920", "3411729 13 18269550702248754336", "351380 180 18408886230566162401", "4073 2 17968663851310898978", "5104073 3 18340773731909768251", "59755656 215 18340491041231128190", "67856867 119 18409448115325385816", "7495541 125 17988361580542148283", "8509985 295 18201715146349827272", "9971528 1 17168145667160143940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44852, 10, -2 }, { 1473, 10, -2 }, { 231, 10, -2 }, { 13, 10, -1 }, { 376, 10, -2 }, { 72, 10, -2 }, { 25, 10, -2 }, { -66, 10, -2 }, { -321, 10, -2 }, { -99, 10, -2 }, { -24, 10, -2 }, { -12, 10, -1 }, { -8, 10, -2 }, { -29, 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 { 911988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2608, 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, 63, 80, 44, 45, 74, 75, 58, 65, 64, 70, 72, 24, 16, 10, 77, 30, 36, 26, 50, 84, 56, 54, 69, 51, 9, 82, 57, 32, 68, 13, 31, 41, 28, 73, 85, 40, 53, 38, 25, 62, 21, 76, 81, 49, 4, 20, 7, 37, 39, 66, 47, 34, 52, 60, 17, 11, 8, 29, 83, 35, 67, 46, 33, 79, 59, 42, 6, 12, 22, 23, 15, 43, 5, 19, 61, 55, 78, 71, 14, 86, 48, 3, 2, 18, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.37", "11 0.36", "12 0.57", "14 0.1", "17 0.18", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.06", "3 -0.57", "34 0.37", "4 -0.66", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.84", "6 -0.73", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { 72, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "3 13 15 16 hydrophobe", "6 14 17 18 20 21 22 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }