PC-Compounds ::= { { id { id cid 67694351 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 20, 29, 13, 16, 17, 22, 14, 20, 29, 11, 13, 14, 9, 29, 41, 10, 20, 31, 15, 32, 33, 17, 34, 35, 14, 16, 19, 36, 37, 23, 24, 21, 38, 39, 19, 25, 26, 40, 25, 42, 27, 28, 27, 43, 28, 44, 45, 30, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 20, below 31, 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, 49, 50, 51, 52 }, conformers { { x { { -6641, 10, -3 }, { 37417, 10, -4 }, { 7552, 10, -4 }, { 34603, 10, -4 }, { -69612, 10, -4 }, { -47114, 10, -4 }, { 30587, 10, -4 }, { -4178, 10, -3 }, { -47016, 10, -4 }, { -44888, 10, -4 }, { 26761, 10, -4 }, { 37455, 10, -4 }, { 27911, 10, -4 }, { 34037, 10, -4 }, { -31054, 10, -4 }, { 39131, 10, -4 }, { 11747, 10, -4 }, { 43423, 10, -4 }, { 39579, 10, -4 }, { -61685, 10, -4 }, { 43187, 10, -4 }, { -5167, 10, -4 }, { -28115, 10, -4 }, { -21048, 10, -4 }, { 4526, 10, -3 }, { 45678, 10, -4 }, { -15172, 10, -4 }, { -8105, 10, -4 }, { -50149, 10, -4 }, { 32986, 10, -4 }, { -42271, 10, -4 }, { -51979, 10, -4 }, { -47189, 10, -4 }, { 31772, 10, -4 }, { 30373, 10, -4 }, { 28475, 10, -4 }, { 17799, 10, -4 }, { 926, 10, -3 }, { 6897, 10, -4 }, { 38299, 10, -4 }, { -31863, 10, -4 }, { 44673, 10, -4 }, { -35833, 10, -4 }, { -23199, 10, -4 }, { 48316, 10, -4 }, { 49492, 10, -4 }, { 53521, 10, -4 }, { -13377, 10, -4 }, { -343, 10, -4 }, { 25081, 10, -4 }, { 35038, 10, -4 }, { 29167, 10, -4 } }, y { { -21451, 10, -4 }, { 5294, 10, -4 }, { 2747, 10, -3 }, { 14357, 10, -4 }, { 4394, 10, -4 }, { -38396, 10, -4 }, { 20304, 10, -4 }, { -15822, 10, -4 }, { -2565, 10, -4 }, { 6518, 10, -4 }, { 34034, 10, -4 }, { -2078, 10, -4 }, { 15171, 10, -4 }, { 11559, 10, -4 }, { 12052, 10, -4 }, { -4475, 10, -4 }, { 35388, 10, -4 }, { -24993, 10, -4 }, { -12354, 10, -4 }, { -4574, 10, -4 }, { -17052, 10, -4 }, { 22393, 10, -4 }, { 24161, 10, -4 }, { 5111, 10, -4 }, { -27328, 10, -4 }, { -36013, 10, -4 }, { 29332, 10, -4 }, { 10283, 10, -4 }, { -26679, 10, -4 }, { -44043, 10, -4 }, { 131, 10, -3 }, { 14903, 10, -4 }, { 1192, 10, -4 }, { 37149, 10, -4 }, { 40464, 10, -4 }, { 23366, 10, -4 }, { 10923, 10, -4 }, { 45871, 10, -4 }, { 32296, 10, -4 }, { -10586, 10, -4 }, { -17181, 10, -4 }, { -18943, 10, -4 }, { 29681, 10, -4 }, { -4324, 10, -4 }, { -37124, 10, -4 }, { -31917, 10, -4 }, { -42748, 10, -4 }, { 38923, 10, -4 }, { 4834, 10, -4 }, { -37676, 10, -4 }, { -52014, 10, -4 }, { -4865, 10, -3 } }, z { { 6737, 10, -4 }, { 2351, 10, -3 }, { -9532, 10, -4 }, { -16059, 10, -4 }, { 10027, 10, -4 }, { 129, 10, -3 }, { 6114, 10, -4 }, { 2383, 10, -4 }, { 4724, 10, -4 }, { -7361, 10, -4 }, { 3266, 10, -4 }, { 435, 10, -4 }, { 1945, 10, -3 }, { -4132, 10, -4 }, { -7935, 10, -4 }, { 14085, 10, -4 }, { 1505, 10, -4 }, { -4295, 10, -4 }, { -8797, 10, -4 }, { 7527, 10, -4 }, { 18542, 10, -4 }, { -9012, 10, -4 }, { -1667, 10, -4 }, { -1474, 10, -3 }, { 9339, 10, -4 }, { -1409, 10, -3 }, { -2205, 10, -4 }, { -15279, 10, -4 }, { 2989, 10, -4 }, { -16819, 10, -4 }, { 13811, 10, -4 }, { -7096, 10, -4 }, { -16693, 10, -4 }, { -5972, 10, -4 }, { 11362, 10, -4 }, { 26685, 10, -4 }, { 1972, 10, -3 }, { -503, 10, -4 }, { 10854, 10, -4 }, { -19446, 10, -4 }, { 684, 10, -4 }, { 29138, 10, -4 }, { 3634, 10, -4 }, { -19684, 10, -4 }, { 12923, 10, -4 }, { -23527, 10, -4 }, { -10414, 10, -4 }, { 2561, 10, -4 }, { -20584, 10, -4 }, { -20935, 10, -4 }, { -24033, 10, -4 }, { -7646, 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 "0408EF0F00000001" }, { 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 { 740253, 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 { 45705, 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 { "10498660 4 8213561368498289148", "10556698 54 8285932216266692219", "10675989 125 12790928781259426362", "10864689 126 18046902676556275287", "10928967 22 17969784085733787728", "117089 54 18197508328630879470", "11796584 16 17970055656780313588", "11991303 11 16952236627026921941", "12047536 79 17846500318606041065", "12107183 9 18339092527725027729", "12422481 6 18343869922605277975", "12623949 98 18335986453655323309", "12633257 1 16271915026198395564", "13150687 139 17315657346436188644", "13561361 72 18409727335561064327", "1361 87 18267305330951123974", "13785724 45 18339933623227128637", "13965767 371 12031782527371281520", "14251740 57 18408887338704466166", "14251764 30 18339084778601211702", "14739800 52 11167949013611353285", "14950920 106 17917718980844438083", "15001296 14 17822575031416071371", "150020 26 17915738687277937566", "15274700 259 16807831163949596343", "15320291 9 18194396916925167499", "1813 80 17095798932220024629", "18608769 82 18411138048003075374", "1979834 28 18343015644402925370", "20715895 44 9727362302771395252", "20775530 9 18269264669678252734", "21315759 227 18190449468559886990", "22889206 1 17771051993716479449", "25222932 49 18267303316859239284", "3117164 225 18341899567709346137", "345986 75 17775290451837407353", "3862424 121 15502960622364143091", "3886686 26 17983588398993101721", "44317340 157 8646503933517389765", "4435113 14 18042139798311791739", "4461854 278 18270958081063414154", "50009960 94 17970601134627394602", "50080093 196 17834656559228996142", "5104073 3 18343016662337347617", "56633871 153 18272645728026380447", "613672 6 18195222452772988116", "7970288 3 18117834396309419538", "86090 222 17458627869306691529", "8863177 126 18409729547468448606", "9555976 147 17418108620051635043", "9980921 177 17987255343829186505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58193, 10, -2 }, { 16, 10, 0 }, { 543, 10, -2 }, { 172, 10, -2 }, { 2058, 10, -2 }, { 23, 10, -1 }, { 32, 10, -2 }, { 1484, 10, -2 }, { 451, 10, -2 }, { -315, 10, -2 }, { -126, 10, -2 }, { -2, 10, 0 }, { 32, 10, -2 }, { 255, 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 { 1244764, 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 { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 144, 170, 172, 183, 66, 64, 97, 120, 189, 137, 104, 160, 101, 50, 88, 186, 17, 62, 142, 156, 125, 10, 27, 135, 85, 157, 138, 49, 14, 161, 128, 32, 26, 179, 11, 180, 105, 93, 148, 15, 152, 76, 115, 98, 95, 175, 129, 86, 109, 188, 28, 65, 149, 82, 146, 29, 38, 132, 151, 84, 5, 80, 122, 173, 153, 167, 158, 8, 36, 113, 48, 111, 164, 33, 40, 136, 78, 141, 174, 118, 108, 70, 123, 190, 100, 35, 37, 102, 18, 69, 39, 92, 53, 57, 133, 2, 81, 162, 168, 31, 13, 42, 44, 106, 110, 59, 45, 171, 184, 163, 90, 55, 73, 147, 71, 87, 79, 74, 99, 134, 41, 191, 121, 89, 43, 96, 24, 131, 58, 67, 155, 20, 117, 107, 124, 112, 103, 177, 159, 61, 25, 150, 34, 116, 187, 3, 51, 83, 46, 75, 119, 130, 63, 21, 7, 91, 165, 139, 169, 77, 23, 114, 166, 126, 182, 185, 140, 94, 22, 176, 16, 30, 143, 68, 56, 54, 145, 154, 72, 52, 47, 4, 181, 19, 9, 60, 127, 12, 6, 178 } } } } }, 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 { "37", "1 -0.28", "10 0.14", "11 0.3", "12 0.09", "13 0.58", "14 0.54", "15 -0.14", "16 0.08", "17 0.28", "18 -0.14", "19 -0.15", "2 -0.36", "20 0.65", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "29 0.77", "3 -0.36", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.73", "9 0.36" } }, { 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 { 82, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 8 donor", "5 1 8 9 20 29 rings", "6 12 16 18 19 21 25 rings", "6 15 22 23 24 27 28 rings", "6 2 7 12 13 14 16 rings" } } }, count { heavy-atom 30, 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 4 } } }