PC-Compounds ::= { { id { id cid 69067834 }, 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 }, element { cl, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 12, 6, 8, 13, 7, 9, 12, 14, 45, 46, 7, 10, 11, 23, 24, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 14, 16, 17, 15, 35, 18, 19, 36, 20, 37, 21, 38, 39, 40, 41, 42, 43, 44, 22, 47, 22, 48 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 12, bottom 15, below 35, 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 }, conformers { { x { { 66506, 10, -4 }, { -35419, 10, -4 }, { 1026, 10, -3 }, { -17397, 10, -4 }, { -52453, 10, -4 }, { 4425, 10, -4 }, { -8577, 10, -4 }, { 1304, 10, -4 }, { -11155, 10, -4 }, { 13827, 10, -4 }, { 123, 10, -3 }, { -30456, 10, -4 }, { 23579, 10, -4 }, { -38775, 10, -4 }, { -37541, 10, -4 }, { 33706, 10, -4 }, { 26726, 10, -4 }, { -45534, 10, -4 }, { -41361, 10, -4 }, { 46981, 10, -4 }, { 39999, 10, -4 }, { 50127, 10, -4 }, { -6201, 10, -4 }, { -13829, 10, -4 }, { 6352, 10, -4 }, { -1573, 10, -4 }, { -17649, 10, -4 }, { -8487, 10, -4 }, { 8967, 10, -4 }, { 16705, 10, -4 }, { 23002, 10, -4 }, { -5338, 10, -4 }, { -3787, 10, -4 }, { 10322, 10, -4 }, { -36252, 10, -4 }, { -26982, 10, -4 }, { 3138, 10, -3 }, { 19005, 10, -4 }, { -56328, 10, -4 }, { -43209, 10, -4 }, { -4303, 10, -3 }, { -51649, 10, -4 }, { -40581, 10, -4 }, { -3466, 10, -3 }, { -5295, 10, -3 }, { -58581, 10, -4 }, { 54767, 10, -4 }, { 42306, 10, -4 } }, y { { -13037, 10, -4 }, { 15881, 10, -4 }, { 384, 10, -3 }, { 8801, 10, -4 }, { 1426, 10, -4 }, { 14072, 10, -4 }, { 19558, 10, -4 }, { -6639, 10, -4 }, { -385, 10, -4 }, { 26104, 10, -4 }, { 79, 10, -2 }, { 795, 10, -3 }, { -158, 10, -4 }, { -3524, 10, -4 }, { -16035, 10, -4 }, { 6407, 10, -4 }, { -10705, 10, -4 }, { -28112, 10, -4 }, { -12952, 10, -4 }, { 2422, 10, -4 }, { -1469, 10, -3 }, { -8126, 10, -4 }, { 25515, 10, -4 }, { 26205, 10, -4 }, { -12569, 10, -4 }, { -13495, 10, -4 }, { -8452, 10, -4 }, { 5496, 10, -4 }, { 33885, 10, -4 }, { 30622, 10, -4 }, { 23264, 10, -4 }, { -823, 10, -4 }, { 15186, 10, -4 }, { 4701, 10, -4 }, { -6006, 10, -4 }, { -19051, 10, -4 }, { 14597, 10, -4 }, { -15954, 10, -4 }, { -26413, 10, -4 }, { -37011, 10, -4 }, { -30324, 10, -4 }, { -9308, 10, -4 }, { -22006, 10, -4 }, { -5565, 10, -4 }, { 9228, 10, -4 }, { -5781, 10, -4 }, { 762, 10, -3 }, { -22922, 10, -4 } }, z { { -2497, 10, -4 }, { -6834, 10, -4 }, { 4172, 10, -4 }, { 5975, 10, -4 }, { 7125, 10, -4 }, { -4976, 10, -4 }, { 1474, 10, -4 }, { 9322, 10, -4 }, { 15492, 10, -4 }, { -7065, 10, -4 }, { -18734, 10, -4 }, { 1205, 10, -4 }, { 2589, 10, -4 }, { 6349, 10, -4 }, { -2538, 10, -4 }, { 9583, 10, -4 }, { -598, 10, -3 }, { 249, 10, -3 }, { -17055, 10, -4 }, { 801, 10, -3 }, { -7553, 10, -4 }, { -557, 10, -4 }, { 10387, 10, -4 }, { -5478, 10, -4 }, { 17059, 10, -4 }, { 1262, 10, -4 }, { 18816, 10, -4 }, { 24358, 10, -4 }, { -13068, 10, -4 }, { 2494, 10, -4 }, { -12334, 10, -4 }, { -17937, 10, -4 }, { -25208, 10, -4 }, { -2393, 10, -3 }, { 16662, 10, -4 }, { -2621, 10, -4 }, { 1634, 10, -3 }, { -11542, 10, -4 }, { 1834, 10, -4 }, { -3459, 10, -4 }, { 12916, 10, -4 }, { -17923, 10, -4 }, { -23185, 10, -4 }, { -21555, 10, -4 }, { 13673, 10, -4 }, { 10907, 10, -4 }, { 13534, 10, -4 }, { -14266, 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 "041DE43A0000000A" }, { 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 { 738582, 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 { 40595, 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 { "11045977 3 17632572760130061834", "12596602 18 15769486612560227994", "12633257 1 15338840919168579027", "12969540 114 15140683609147462386", "13288520 33 18411140225376901379", "13544653 18 18202281428802036307", "13583140 156 17275094012111226232", "13782708 43 18271807870639664542", "14251764 75 12832815171057823647", "14787075 74 18200025282650525856", "15183329 4 11602811381550685050", "15788980 27 18260831492401565345", "15848700 24 18186800279751080744", "15880784 105 17846778541811999306", "16752209 62 16950275166469078192", "17349148 13 17821730528896459450", "17357779 13 18040429997115267164", "17492 89 18192998342645322803", "17959699 21 11530487731336997838", "1813 80 18113058237819834452", "18186145 218 17313381292419084849", "18222031 100 18260544533295079600", "18927931 339 18334863809465806603", "19141452 34 18343305860176023555", "193927 3 18335426819696443515", "19784866 170 12751251306368656395", "200 152 17385727954920045800", "21069387 34 18261960759794922025", "21267235 1 18261119582155406795", "221490 88 18263087780609062323", "22224240 67 12823290191703044661", "22393880 68 17822557396211366303", "23379529 103 18119817060524710203", "23402539 116 18259984838721088174", "23557571 272 18060143094024669777", "23559900 14 18342451526361032400", "26918003 58 17561083583602155003", "2838139 119 10881403157713555362", "3268164 11 17822286847220078133", "5104073 3 18131630080266682858", "7495541 125 17346593110530187978", "9709674 26 18116439326316998945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43381, 10, -2 }, { 1238, 10, -2 }, { 228, 10, -2 }, { 13, 10, -1 }, { 61, 10, -1 }, { 3, 10, -2 }, { -28, 10, -2 }, { -797, 10, -2 }, { -9, 10, -2 }, { -132, 10, -2 }, { -49, 10, -2 }, { -48, 10, -2 }, { 2, 10, -2 }, { 17, 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 { 885111, 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 { 2533, 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 { 10, 107, 146, 82, 73, 105, 102, 32, 65, 127, 113, 128, 21, 135, 110, 122, 142, 118, 141, 35, 68, 92, 18, 138, 9, 66, 38, 64, 95, 61, 26, 59, 78, 144, 112, 81, 51, 7, 28, 136, 34, 121, 86, 83, 84, 15, 74, 71, 125, 40, 70, 143, 133, 12, 123, 54, 76, 14, 89, 57, 31, 130, 145, 25, 44, 16, 98, 90, 134, 8, 30, 120, 29, 56, 3, 140, 75, 79, 80, 150, 55, 131, 19, 101, 148, 49, 139, 20, 22, 69, 117, 33, 87, 4, 48, 41, 124, 111, 99, 60, 93, 96, 147, 104, 132, 52, 43, 39, 94, 119, 23, 137, 50, 149, 129, 17, 5, 58, 88, 126, 116, 72, 45, 108, 77, 13, 63, 27, 36, 46, 114, 103, 109, 91, 42, 106, 47, 100, 24, 11, 115, 37, 62, 53, 97, 6, 2, 67, 1, 85 } } } } }, 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 { "23", "1 -0.18", "12 0.57", "13 0.1", "14 0.33", "16 -0.15", "17 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "3 -0.84", "37 0.15", "38 0.15", "4 -0.66", "45 0.36", "46 0.36", "47 0.15", "48 0.15", "5 -0.99", "6 0.37", "7 0.3", "8 0.37", "9 0.3" } }, { 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 { 52, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 cation", "1 5 cation", "1 5 donor", "3 15 18 19 hydrophobe", "3 6 10 11 hydrophobe", "6 13 16 17 20 21 22 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 22, 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 } } }