PC-Compounds ::= { { id { id cid 69761502 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 10, 11, 38, 15, 18, 43, 21, 22, 6, 7, 10, 27, 8, 28, 29, 9, 30, 31, 9, 32, 33, 34, 35, 36, 37, 12, 13, 14, 15, 16, 39, 17, 40, 17, 41, 42, 20, 22, 20, 21, 23, 44, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, order { double, 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, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -6521, 10, -4 }, { -2505, 10, -3 }, { -307, 10, -4 }, { 33198, 10, -4 }, { -23195, 10, -4 }, { -10968, 10, -4 }, { -29973, 10, -4 }, { -6132, 10, -4 }, { -18393, 10, -4 }, { -32154, 10, -4 }, { -30512, 10, -4 }, { -23082, 10, -4 }, { -4362, 10, -3 }, { -28759, 10, -4 }, { -9359, 10, -4 }, { -493, 10, -2 }, { -41869, 10, -4 }, { 1357, 10, -3 }, { 34907, 10, -4 }, { 21196, 10, -4 }, { 40575, 10, -4 }, { 2, 10, 0 }, { 42904, 10, -4 }, { 54195, 10, -4 }, { 56499, 10, -4 }, { 62149, 10, -4 }, { -19845, 10, -4 }, { -3164, 10, -4 }, { -13724, 10, -4 }, { -35475, 10, -4 }, { -37029, 10, -4 }, { -1662, 10, -4 }, { 1523, 10, -4 }, { -16618, 10, -4 }, { -20545, 10, -4 }, { -4104, 10, -3 }, { -35446, 10, -4 }, { -15734, 10, -4 }, { -498, 10, -2 }, { -23081, 10, -4 }, { -59507, 10, -4 }, { -46288, 10, -4 }, { -3992, 10, -4 }, { 16488, 10, -4 }, { 1514, 10, -3 }, { 38581, 10, -4 }, { 58863, 10, -4 }, { 62647, 10, -4 }, { 7275, 10, -3 } }, y { { -26024, 10, -4 }, { 4269, 10, -4 }, { -11997, 10, -4 }, { -1471, 10, -3 }, { 28251, 10, -4 }, { 30014, 10, -4 }, { 41879, 10, -4 }, { 44137, 10, -4 }, { 51809, 10, -4 }, { 16766, 10, -4 }, { -8031, 10, -4 }, { -19762, 10, -4 }, { -8569, 10, -4 }, { -32032, 10, -4 }, { -19537, 10, -4 }, { -2084, 10, -3 }, { -32571, 10, -4 }, { -10149, 10, -4 }, { -597, 10, -4 }, { -2291, 10, -4 }, { -7079, 10, -4 }, { -16087, 10, -4 }, { 7295, 10, -4 }, { -5397, 10, -4 }, { 8806, 10, -4 }, { 2449, 10, -4 }, { 26675, 10, -4 }, { 22589, 10, -4 }, { 29312, 10, -4 }, { 42806, 10, -4 }, { 43658, 10, -4 }, { 48861, 10, -4 }, { 43898, 10, -4 }, { 55421, 10, -4 }, { 6054, 10, -3 }, { 16649, 10, -4 }, { 18368, 10, -4 }, { 4386, 10, -4 }, { 28, 10, -3 }, { -41255, 10, -4 }, { -21266, 10, -4 }, { -42124, 10, -4 }, { -7225, 10, -4 }, { 2574, 10, -4 }, { -22402, 10, -4 }, { 12315, 10, -4 }, { -1027, 10, -3 }, { 14913, 10, -4 }, { 3572, 10, -4 } }, z { { -15464, 10, -4 }, { -2418, 10, -4 }, { 2291, 10, -4 }, { -13162, 10, -4 }, { -5601, 10, -4 }, { 3347, 10, -4 }, { -4567, 10, -4 }, { 228, 10, -4 }, { -4754, 10, -4 }, { -1308, 10, -4 }, { 931, 10, -4 }, { -376, 10, -4 }, { 5668, 10, -4 }, { 3054, 10, -4 }, { -5284, 10, -4 }, { 9098, 10, -4 }, { 7792, 10, -4 }, { 13, 10, -3 }, { 6296, 10, -4 }, { 865, 10, -3 }, { -4877, 10, -4 }, { -1054, 10, -3 }, { 14734, 10, -4 }, { -7209, 10, -4 }, { 12164, 10, -4 }, { 1179, 10, -4 }, { -15951, 10, -4 }, { 1412, 10, -4 }, { 13943, 10, -4 }, { 4878, 10, -4 }, { -12742, 10, -4 }, { 9033, 10, -4 }, { -7614, 10, -4 }, { -14949, 10, -4 }, { 1489, 10, -4 }, { -7737, 10, -4 }, { 9035, 10, -4 }, { -6408, 10, -4 }, { 6846, 10, -4 }, { 2111, 10, -4 }, { 12786, 10, -4 }, { 10468, 10, -4 }, { 10495, 10, -4 }, { 17174, 10, -4 }, { -17836, 10, -4 }, { 23362, 10, -4 }, { -1575, 10, -3 }, { 18705, 10, -4 }, { -902, 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 "042879DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 876314, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45704, 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 { "10006869 2 18192425265717972547", "100830 39 18410009897981431168", "10319926 262 18338785716567270586", "10670039 82 18337405889503467436", "10688039 33 18338518641982361232", "10937287 8 17760081822592644101", "11059845 2 17757805876899621936", "11595378 159 18260817203409615570", "11796584 16 9583528620665513452", "12107183 9 17684074791572878402", "12293681 4 18187654664425815514", "12596602 18 17458338693543328018", "12788726 201 18187657928447621890", "13402501 40 18273210889523968473", "13561361 72 18412256255623634128", "138480 1 15815373222911996189", "13965767 371 17247239899271460509", "14363568 33 17907584974981109400", "15419008 47 18201162143540689920", "15439362 3 10228996891465636707", "15684970 41 17831045741763618547", "15961568 22 18193839473483361692", "19611394 137 17466515924638620506", "21033648 29 17846770836566954026", "21033650 10 18044119920153557038", "21133410 221 17769612595841734176", "21304253 13 18339088189754629011", "21859007 373 18200581507555196504", "22440779 20 16891244572975568171", "22956985 138 17105947617633503683", "23557571 272 18410863156994665926", "23845131 108 17761222016599086601", "24771293 8 18271815588927705633", "25019877 29 16844740866491704503", "469060 322 18337126630217925355", "508706 21 18341041930947926544", "550186 7 18343027653358157108", "5895379 119 18263097556487703444", "7808743 9 18264770969760932912", "9849439 229 17903911154730429205", "9981440 41 17830453886985561833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51426, 10, -2 }, { 1201, 10, -2 }, { 586, 10, -2 }, { 111, 10, -2 }, { 1523, 10, -2 }, { 902, 10, -2 }, { 0, 10, 0 }, { -381, 10, -2 }, { 264, 10, -2 }, { -977, 10, -2 }, { -8, 10, -1 }, { 82, 10, -2 }, { -34, 10, -2 }, { 216, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1122546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 84, 59, 97, 70, 105, 25, 99, 28, 51, 20, 56, 63, 101, 55, 111, 49, 43, 16, 41, 73, 42, 60, 5, 108, 94, 15, 33, 92, 21, 53, 19, 80, 22, 78, 37, 71, 58, 75, 91, 77, 40, 31, 89, 12, 27, 86, 3, 26, 45, 81, 110, 13, 52, 96, 76, 61, 65, 107, 79, 48, 72, 38, 102, 39, 23, 85, 2, 50, 74, 66, 62, 87, 24, 17, 54, 11, 93, 36, 34, 6, 83, 30, 4, 67, 95, 10, 88, 44, 104, 100, 35, 29, 103, 18, 90, 69, 64, 9, 98, 82, 68, 32, 109, 106, 7, 46, 47, 14, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.57", "10 0.37", "11 0.1", "12 0.09", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.12", "2 -0.87", "20 -0.15", "21 0.31", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.55", "38 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 11 12 13 14 16 17 rings", "6 19 21 23 24 25 26 rings", "6 4 18 19 20 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }