PC-Compounds ::= { { id { id cid 72674999 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 54, 24, 27, 31, 9, 29, 11, 15, 22, 17, 18, 24, 16, 20, 45, 24, 28, 55, 30, 11, 12, 13, 14, 34, 35, 16, 19, 17, 36, 37, 18, 38, 39, 16, 21, 40, 41, 42, 43, 44, 20, 23, 25, 46, 47, 48, 49, 50, 26, 51, 27, 52, 27, 53, 29, 30, 32, 33, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 16, bottom 21, below 40, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 57259, 10, -4 }, { -36917, 10, -4 }, { 3509, 10, -3 }, { -60311, 10, -4 }, { 23949, 10, -4 }, { -20178, 10, -4 }, { 4152, 10, -3 }, { -39956, 10, -4 }, { -66831, 10, -4 }, { 8882, 10, -4 }, { 14783, 10, -4 }, { 20547, 10, -4 }, { 1561, 10, -4 }, { -115, 10, -3 }, { 36321, 10, -4 }, { 32792, 10, -4 }, { -11603, 10, -4 }, { -14244, 10, -4 }, { 21655, 10, -4 }, { 34939, 10, -4 }, { 43742, 10, -4 }, { 27067, 10, -4 }, { 12767, 10, -4 }, { -32826, 10, -4 }, { 3977, 10, -3 }, { 17446, 10, -4 }, { 3077, 10, -3 }, { -49349, 10, -4 }, { -4992, 10, -3 }, { -60105, 10, -4 }, { 48855, 10, -4 }, { -41915, 10, -4 }, { -64412, 10, -4 }, { 6537, 10, -4 }, { 2011, 10, -3 }, { 81, 10, -2 }, { -822, 10, -4 }, { -3585, 10, -4 }, { 3404, 10, -4 }, { 42836, 10, -4 }, { -16532, 10, -4 }, { -9921, 10, -4 }, { -12691, 10, -4 }, { -20929, 10, -4 }, { 51258, 10, -4 }, { 43813, 10, -4 }, { 39466, 10, -4 }, { 32875, 10, -4 }, { 32574, 10, -4 }, { 17844, 10, -4 }, { 2277, 10, -4 }, { 5022, 10, -3 }, { 10514, 10, -4 }, { 61792, 10, -4 }, { -39876, 10, -4 }, { 50561, 10, -4 }, { 55406, 10, -4 }, { 51323, 10, -4 }, { -4534, 10, -3 }, { -42783, 10, -4 }, { -313, 10, -2 }, { -73447, 10, -4 }, { -66575, 10, -4 }, { -56544, 10, -4 } }, y { { 2226, 10, -3 }, { 5295, 10, -4 }, { -49319, 10, -4 }, { -21293, 10, -4 }, { 32308, 10, -4 }, { 15495, 10, -4 }, { -937, 10, -4 }, { 8167, 10, -4 }, { -12885, 10, -4 }, { 13623, 10, -4 }, { 28109, 10, -4 }, { 4387, 10, -4 }, { 954, 10, -3 }, { 13343, 10, -4 }, { 23976, 10, -4 }, { 948, 10, -3 }, { 17056, 10, -4 }, { 20633, 10, -4 }, { -9897, 10, -4 }, { -12879, 10, -4 }, { 25874, 10, -4 }, { 46562, 10, -4 }, { -20692, 10, -4 }, { 9393, 10, -4 }, { -25978, 10, -4 }, { -33845, 10, -4 }, { -36428, 10, -4 }, { -1889, 10, -4 }, { -14634, 10, -4 }, { -1355, 10, -4 }, { -51308, 10, -4 }, { -22158, 10, -4 }, { 9997, 10, -4 }, { 35285, 10, -4 }, { 28621, 10, -4 }, { 11032, 10, -4 }, { -1138, 10, -4 }, { 2908, 10, -4 }, { 17575, 10, -4 }, { 26832, 10, -4 }, { 13247, 10, -4 }, { 27763, 10, -4 }, { 314, 10, -2 }, { 1937, 10, -3 }, { -53, 10, -4 }, { 36237, 10, -4 }, { 19724, 10, -4 }, { 50489, 10, -4 }, { 48563, 10, -4 }, { 52487, 10, -4 }, { -19008, 10, -4 }, { -27325, 10, -4 }, { -42076, 10, -4 }, { 23328, 10, -4 }, { 16075, 10, -4 }, { -62119, 10, -4 }, { -47287, 10, -4 }, { -47396, 10, -4 }, { -20127, 10, -4 }, { -32939, 10, -4 }, { -19605, 10, -4 }, { 7669, 10, -4 }, { 18737, 10, -4 }, { 12728, 10, -4 } }, z { { -14501, 10, -4 }, { 21599, 10, -4 }, { -704, 10, -4 }, { -5263, 10, -4 }, { -2905, 10, -4 }, { 9349, 10, -4 }, { -2605, 10, -4 }, { -1214, 10, -4 }, { -14199, 10, -4 }, { 5861, 10, -4 }, { 7964, 10, -4 }, { 278, 10, -3 }, { 18974, 10, -4 }, { -6054, 10, -4 }, { -3124, 10, -4 }, { -1158, 10, -4 }, { 21103, 10, -4 }, { -3057, 10, -4 }, { 242, 10, -3 }, { -805, 10, -4 }, { -16442, 10, -4 }, { -1353, 10, -4 }, { 4401, 10, -4 }, { 10705, 10, -4 }, { -1873, 10, -4 }, { 333, 10, -3 }, { 279, 10, -4 }, { -4599, 10, -4 }, { 391, 10, -4 }, { -13631, 10, -4 }, { -3856, 10, -4 }, { 10152, 10, -4 }, { -21967, 10, -4 }, { 866, 10, -3 }, { 17576, 10, -4 }, { 27659, 10, -4 }, { 18827, 10, -4 }, { -8481, 10, -4 }, { -15093, 10, -4 }, { 5263, 10, -4 }, { 30102, 10, -4 }, { 22674, 10, -4 }, { -1823, 10, -4 }, { -11591, 10, -4 }, { -5166, 10, -4 }, { -19877, 10, -4 }, { -24449, 10, -4 }, { -9736, 10, -4 }, { 791, 10, -3 }, { -1161, 10, -4 }, { 6636, 10, -4 }, { -4376, 10, -4 }, { 4888, 10, -4 }, { -23036, 10, -4 }, { -7586, 10, -4 }, { -4183, 10, -4 }, { 3948, 10, -4 }, { -13786, 10, -4 }, { 20341, 10, -4 }, { 8435, 10, -4 }, { 9423, 10, -4 }, { -27702, 10, -4 }, { -15735, 10, -4 }, { -29074, 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 "0454EEB700000001" }, { 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 { 900348, 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 { 71221, 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 { "10258939 38 16956206185360148033", "10622 236 18201431420826181487", "10693767 8 18201452337701678478", "10928967 22 17703220845398093767", "10940486 97 17690573987566516732", "10974685 15 17240767341055426995", "11069576 57 18342452629956799847", "11103572 155 18339085991043415363", "11135926 11 18338247049461732505", "11136131 41 18333725841349975450", "11719270 70 18338788039754096392", "12107183 9 17982742866035332305", "13540713 5 18128550274982644209", "1361 2 18191588772638225837", "13692114 37 18051965111637213634", "13911987 19 18118423932327311228", "15250474 111 18344146986407884811", "15274700 147 15010949264660230053", "15537594 2 18059293287953917239", "15705408 1 18191327995846679372", "15950262 2 15287353053446421348", "16989378 47 18058185942131974118", "17134984 74 18196644323450740215", "17138139 8 17772744116151086767", "19315092 285 17489575745373178811", "19319366 153 18128528465154123340", "20028762 73 18271528697437863934", "20775530 9 18193562155602419059", "21033650 10 16660918864888796117", "21133410 171 16958126632674309923", "21344244 246 18409451376039091366", "23559900 14 18339347592609529729", "23569914 152 17687717491044120781", "24771293 8 18342459189384269042", "312425 83 18114455666028953165", "3504750 166 17183620993375981162", "3882209 13 18046326566728269954", "4015057 19 18335707109282916275", "4098825 35 18335699452100324309", "4280585 95 18048590422209284218", "46194498 28 18040990731108267645", "463206 1 18118978991839805683", "484989 97 18120951756755709010", "6058803 2 18128555776931059840", "6669772 16 17556286603275604353", "6695519 79 17836940262428151889", "7970288 3 17981041921056922126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63074, 10, -2 }, { 1434, 10, -2 }, { 595, 10, -2 }, { 155, 10, -2 }, { 2213, 10, -2 }, { 432, 10, -2 }, { 18, 10, -2 }, { 674, 10, -2 }, { -789, 10, -2 }, { -117, 10, -1 }, { -63, 10, -2 }, { 182, 10, -2 }, { -85, 10, -2 }, { -95, 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 { 1367244, 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 { 3457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 112, 66, 47, 62, 110, 136, 55, 77, 42, 105, 115, 33, 19, 120, 76, 128, 98, 48, 114, 65, 111, 10, 82, 133, 85, 17, 134, 104, 87, 129, 36, 74, 107, 31, 127, 45, 58, 109, 60, 78, 117, 54, 22, 28, 92, 100, 61, 113, 40, 59, 30, 14, 25, 4, 118, 135, 11, 140, 95, 46, 99, 122, 102, 8, 20, 53, 51, 83, 57, 67, 29, 84, 44, 38, 73, 18, 86, 6, 121, 126, 132, 89, 5, 91, 43, 50, 123, 81, 56, 88, 15, 26, 2, 52, 96, 90, 94, 71, 24, 93, 7, 37, 21, 106, 12, 131, 80, 138, 49, 3, 97, 27, 116, 32, 124, 34, 137, 41, 39, 75, 9, 35, 23, 16, 64, 108, 79, 130, 125, 139, 72, 119, 13, 101, 70, 63, 103, 69, 68 } } } } }, 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 { "36", "1 -0.68", "10 0.18", "11 0.27", "12 -0.18", "15 0.45", "16 -0.33", "17 0.3", "18 0.3", "2 -0.57", "20 -0.15", "21 0.28", "22 0.27", "23 -0.15", "24 0.69", "25 -0.15", "26 -0.15", "27 0.08", "28 0.06", "29 -0.04", "3 -0.36", "30 0.11", "31 0.28", "32 0.18", "33 0.18", "4 -0.02", "45 0.27", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.37", "6 -0.66", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { 66, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 4 9 28 29 30 rings", "5 7 12 16 19 20 rings", "6 19 20 23 25 26 27 rings", "6 5 10 11 12 15 16 rings", "6 6 10 13 14 17 18 rings" } } }, count { heavy-atom 33, 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 2 } } }