PC-Compounds ::= { { id { id cid 70654963 }, 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 }, element { i, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 22, 3, 4, 6, 11, 19, 9, 30, 19, 23, 39, 25, 27, 10, 28, 29, 12, 13, 17, 18, 15, 31, 16, 32, 15, 16, 19, 33, 34, 20, 35, 21, 36, 22, 37, 22, 38, 24, 25, 26, 40, 41, 27, 42, 43 }, order { single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { -8529, 10, -3 }, { -38149, 10, -4 }, { -36591, 10, -4 }, { -41386, 10, -4 }, { 40563, 10, -4 }, { -24403, 10, -4 }, { 4476, 10, -3 }, { 80023, 10, -4 }, { -19877, 10, -4 }, { -5207, 10, -4 }, { -50704, 10, -4 }, { -477, 10, -4 }, { 3782, 10, -4 }, { 22232, 10, -4 }, { 13242, 10, -4 }, { 175, 10, -2 }, { -57953, 10, -4 }, { -53369, 10, -4 }, { 36536, 10, -4 }, { -67864, 10, -4 }, { -6328, 10, -3 }, { -70527, 10, -4 }, { 58886, 10, -4 }, { 65514, 10, -4 }, { 66531, 10, -4 }, { 7939, 10, -3 }, { 86117, 10, -4 }, { -22335, 10, -4 }, { -2544, 10, -3 }, { -22136, 10, -4 }, { -7361, 10, -4 }, { 199, 10, -4 }, { 16712, 10, -4 }, { 24066, 10, -4 }, { -55997, 10, -4 }, { -47828, 10, -4 }, { -73383, 10, -4 }, { -65189, 10, -4 }, { 4036, 10, -3 }, { 59989, 10, -4 }, { 62471, 10, -4 }, { 84769, 10, -4 }, { 96942, 10, -4 } }, y { { -26722, 10, -4 }, { 19866, 10, -4 }, { 25532, 10, -4 }, { 28422, 10, -4 }, { -21451, 10, -4 }, { 10695, 10, -4 }, { 1523, 10, -4 }, { -9212, 10, -4 }, { -68, 10, -4 }, { -2597, 10, -4 }, { 7449, 10, -4 }, { -13803, 10, -4 }, { 6239, 10, -4 }, { -7336, 10, -4 }, { -16172, 10, -4 }, { 3869, 10, -4 }, { 4094, 10, -4 }, { 1013, 10, -4 }, { -9807, 10, -4 }, { -5698, 10, -4 }, { -8782, 10, -4 }, { -12137, 10, -4 }, { 2233, 10, -4 }, { 1442, 10, -3 }, { -9191, 10, -4 }, { 14804, 10, -4 }, { 2818, 10, -4 }, { 2478, 10, -4 }, { -9196, 10, -4 }, { 9296, 10, -4 }, { -20756, 10, -4 }, { 14955, 10, -4 }, { -24933, 10, -4 }, { 10815, 10, -4 }, { 8928, 10, -4 }, { 345, 10, -3 }, { -8173, 10, -4 }, { -1368, 10, -3 }, { 10647, 10, -4 }, { 23676, 10, -4 }, { -19166, 10, -4 }, { 24188, 10, -4 }, { 2577, 10, -4 } }, z { { -1372, 10, -4 }, { 1708, 10, -4 }, { -11552, 10, -4 }, { 12963, 10, -4 }, { 1485, 10, -4 }, { 5597, 10, -4 }, { -801, 10, -4 }, { 2583, 10, -4 }, { -3555, 10, -4 }, { -2645, 10, -4 }, { 887, 10, -4 }, { 4185, 10, -4 }, { -862, 10, -3 }, { -937, 10, -4 }, { 5038, 10, -4 }, { -7764, 10, -4 }, { 12322, 10, -4 }, { -11197, 10, -4 }, { -56, 10, -4 }, { 11676, 10, -4 }, { -11846, 10, -4 }, { -41, 10, -3 }, { -1, 10, -4 }, { -94, 10, -3 }, { 1741, 10, -4 }, { -12, 10, -3 }, { 1628, 10, -4 }, { -1393, 10, -3 }, { -1116, 10, -4 }, { 15524, 10, -4 }, { 8916, 10, -4 }, { -14036, 10, -4 }, { 10455, 10, -4 }, { -12917, 10, -4 }, { 21851, 10, -4 }, { -20216, 10, -4 }, { 20708, 10, -4 }, { -21361, 10, -4 }, { -1597, 10, -4 }, { -2312, 10, -4 }, { 2595, 10, -4 }, { -826, 10, -4 }, { 2329, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04361BF300000001" }, { 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 { 639085, 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 { 50765, 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 { "10 15 17967536792153321536", "10369192 42 16989126444090981701", "106641 1 18113621205174605736", "10674148 151 11384117436217209094", "11135609 99 18189900988657650223", "11211813 128 18343025505790794455", "11315181 36 13190344561072045967", "11719270 70 12901545733156453360", "11724838 91 18260548939831259502", "12082328 90 17775006760741311407", "12166972 35 18342459252875842304", "12925494 130 18120374526464264320", "13422730 43 18411130355605618882", "1361 4 18342458123700590759", "13631057 29 18410008841466877771", "13885169 127 8214147351954909334", "14251764 18 18335422370352729572", "14849402 71 18342460391232177248", "14856354 85 16271923844509604821", "15064981 113 12108054652820895659", "15142383 8 11458423540355929514", "15183329 4 9943526288802732020", "15461852 350 18334860519394043182", "15728490 51 18340486759417720351", "15849732 13 17749107807473021678", "17093844 174 10809352143791975797", "17686467 74 18339639044621481657", "18335252 98 18059860570822789695", "18608769 82 18340767130255312083", "20105231 36 14117804634544506804", "21095123 145 17131834308917518975", "21130935 74 18339359639872073418", "21150785 3 18202001044747233198", "21315763 28 18410292489406831208", "21360443 89 18271238439538525551", "21365058 27 16988564610876647703", "21792934 111 10881676949816505622", "220451 1 15410888527138064388", "22224240 67 17967813856056272490", "23569917 315 18334582326116231722", "24771293 8 18260835878064893612", "25019877 29 18272091595387831798", "28498 318 8502382130901513864", "335352 9 18333454249440574638", "335507 130 17846779632585681287", "34797466 226 17561089124737850780", "3663271 9 18339364058828386224", "4017518 198 13695867025884809400", "4325135 7 18272087201878568221", "5381727 24 18413103958394333026", "54039377 194 18339077207592533159", "559249 180 8214136357392772977", "5758199 1 18411703179425089954", "59682541 35 18411701027630488251", "6009941 240 10447926187699766125", "6126387 218 10953457453543095814", "6371380 46 12685097011819860396", "6394761 36 11458419145992417002", "6691757 9 13190341241421574317", "9953998 17 18411426081816749529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53888, 10, -2 }, { 2899, 10, -2 }, { 235, 10, -2 }, { 1, 10, 0 }, { 1969, 10, -2 }, { 52, 10, -2 }, { 0, 10, 0 }, { -716, 10, -2 }, { 162, 10, -2 }, { -344, 10, -2 }, { 21, 10, -2 }, { -159, 10, -2 }, { 22, 10, -2 }, { -85, 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 { 1124213, 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 { 3095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 82, 143, 157, 115, 94, 152, 124, 71, 46, 62, 110, 39, 118, 150, 120, 139, 61, 102, 146, 122, 17, 25, 105, 77, 97, 19, 68, 34, 22, 147, 57, 144, 131, 3, 151, 160, 99, 140, 113, 117, 154, 75, 107, 127, 37, 38, 130, 52, 125, 165, 4, 159, 60, 78, 70, 155, 53, 81, 164, 114, 137, 56, 6, 121, 58, 168, 66, 80, 42, 45, 23, 142, 167, 116, 136, 89, 156, 87, 119, 132, 49, 112, 63, 88, 32, 10, 27, 98, 31, 133, 54, 36, 153, 95, 73, 9, 28, 65, 83, 47, 26, 90, 123, 149, 21, 20, 15, 138, 59, 50, 29, 101, 96, 106, 93, 85, 69, 55, 148, 103, 11, 104, 126, 43, 134, 169, 161, 12, 108, 7, 40, 30, 41, 24, 44, 162, 64, 128, 129, 92, 67, 166, 79, 109, 35, 8, 51, 86, 100, 74, 72, 158, 135, 145, 14, 91, 163, 84, 33, 16, 2, 48, 76, 141, 111, 13, 18 } } } } }, 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 { "41", "1 -0.08", "10 -0.14", "11 -0.01", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 1.45", "20 -0.15", "21 -0.15", "22 0.08", "23 0.12", "24 -0.15", "25 0.16", "26 -0.15", "27 0.16", "3 -0.65", "30 0.42", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.91", "7 -0.55", "8 -0.62", "9 0.5" } }, { 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 10 12 13 14 15 16 rings", "6 11 17 18 20 21 22 rings", "6 8 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 2 } } }