PC-Compounds ::= { { id { id cid 9801743 }, 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 }, element { cl, cl, o, n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 23, 24, 18, 11, 18, 34, 14, 19, 35, 18, 20, 38, 17, 19, 9, 12, 13, 14, 26, 27, 11, 15, 16, 28, 29, 15, 30, 16, 31, 17, 32, 33, 36, 37, 21, 22, 24, 39, 23, 40, 25, 25, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 52866, 10, -4 }, { 64946, 10, -4 }, { 16777, 10, -4 }, { 7752, 10, -4 }, { -58877, 10, -4 }, { 25923, 10, -4 }, { -44874, 10, -4 }, { -38844, 10, -4 }, { -5142, 10, -3 }, { -15323, 10, -4 }, { -2748, 10, -4 }, { -36673, 10, -4 }, { -29256, 10, -4 }, { -50387, 10, -4 }, { -24912, 10, -4 }, { -17494, 10, -4 }, { -41865, 10, -4 }, { 16941, 10, -4 }, { -55161, 10, -4 }, { 36647, 10, -4 }, { 44499, 10, -4 }, { 39084, 10, -4 }, { 49663, 10, -4 }, { 55078, 10, -4 }, { 5766, 10, -3 }, { -54248, 10, -4 }, { -59695, 10, -4 }, { 716, 10, -4 }, { -4483, 10, -4 }, { -44057, 10, -4 }, { -30822, 10, -4 }, { -23329, 10, -4 }, { -10135, 10, -4 }, { 8353, 10, -4 }, { -66488, 10, -4 }, { -33702, 10, -4 }, { -60322, 10, -4 }, { 24655, 10, -4 }, { 42457, 10, -4 }, { 33274, 10, -4 }, { 65914, 10, -4 } }, y { { -10177, 10, -4 }, { -22121, 10, -4 }, { 16774, 10, -4 }, { 22788, 10, -4 }, { -18688, 10, -4 }, { 8724, 10, -4 }, { -34418, 10, -4 }, { 9376, 10, -4 }, { 1788, 10, -4 }, { 23584, 10, -4 }, { 31176, 10, -4 }, { 15259, 10, -4 }, { 10598, 10, -4 }, { -12954, 10, -4 }, { 22363, 10, -4 }, { 17702, 10, -4 }, { -22415, 10, -4 }, { 1606, 10, -3 }, { -31826, 10, -4 }, { 624, 10, -4 }, { -5923, 10, -4 }, { -591, 10, -4 }, { -8572, 10, -4 }, { -13904, 10, -4 }, { -15228, 10, -4 }, { 2711, 10, -4 }, { 6366, 10, -4 }, { 36075, 10, -4 }, { 39148, 10, -4 }, { 14364, 10, -4 }, { 6072, 10, -4 }, { 26881, 10, -4 }, { 18595, 10, -4 }, { 2154, 10, -3 }, { -14324, 10, -4 }, { -2156, 10, -3 }, { -3892, 10, -3 }, { 9218, 10, -4 }, { -4866, 10, -4 }, { 43, 10, -2 }, { -21449, 10, -4 } }, z { { -30098, 10, -4 }, { 2113, 10, -3 }, { -1098, 10, -3 }, { 9441, 10, -4 }, { 6353, 10, -4 }, { 9086, 10, -4 }, { -7, 10, -2 }, { -3135, 10, -4 }, { -5706, 10, -4 }, { 1673, 10, -4 }, { 4243, 10, -4 }, { 9325, 10, -4 }, { -13191, 10, -4 }, { -2318, 10, -4 }, { 11728, 10, -4 }, { -10786, 10, -4 }, { -6636, 10, -4 }, { 1286, 10, -4 }, { 7064, 10, -4 }, { 4675, 10, -4 }, { 14023, 10, -4 }, { -891, 10, -3 }, { -13264, 10, -4 }, { 967, 10, -3 }, { -3974, 10, -4 }, { -1628, 10, -3 }, { -12, 10, -3 }, { -4936, 10, -4 }, { 11563, 10, -4 }, { 1725, 10, -3 }, { -22947, 10, -4 }, { 21486, 10, -4 }, { -18729, 10, -4 }, { 19499, 10, -4 }, { 11397, 10, -4 }, { -13657, 10, -4 }, { 13375, 10, -4 }, { 19164, 10, -4 }, { 24651, 10, -4 }, { -1659, 10, -3 }, { -7369, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0095900F00000001" }, { 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 { 524244, 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 { 40648, 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 { "10042902 136 18411144636097746724", "10074138 170 17631185086974347745", "10169797 241 18200594808689403090", "10556698 54 13191161566641843615", "10571361 74 18117544142462462570", "10622 236 17460577153051825882", "10981352 41 17917711365820371935", "11796584 16 18338231566120935204", "11809386 21 18335415717111018505", "12422481 6 17203618098684754167", "12643181 29 18335690608076664657", "1361 87 17824550896961565035", "13690498 29 17894630336294498453", "14211702 104 18412542145462052442", "14251751 18 18334570261187956917", "14251764 75 8681114888015887339", "14420673 8 18410294718727135411", "14739800 52 9583244885855588909", "14950920 106 14332831734147770063", "15163728 17 8790893998994151393", "15510800 12 18202565098966277103", "15537594 2 18187370887462353881", "15575132 122 8646767815928111481", "15684393 108 17458918135923811003", "15728490 51 18409439298891553746", "17138139 8 18040430006005999642", "17627616 140 17970338218420972723", "1768 210 11098130145670295331", "193927 3 18202284697124916764", "20775438 99 17241051041151588072", "20775530 9 18335693996842920851", "21196832 93 18189908680632554854", "21315759 148 17703792471095392152", "21401589 2 10159705741754964701", "21585480 29 17415818435418795190", "21585481 104 16153697701202516207", "22122407 14 12390930398244148138", "23559900 14 18339631356857310233", "25122255 55 18342461456377908011", "270888 7 9871755701991461169", "2838139 119 7925634366886652961", "3089732 80 18343024397435849207", "312425 54 17631737041161936144", "316301 35 18339072808490441321", "3383291 50 18059850667714804399", "3459 39 8934718851448696702", "3862424 121 16952549124452223547", "439807 62 18113336423215820187", "44062 13 18333724724515702565", "4435113 14 17487360161050859118", "474113 269 17987514996320321719", "484985 159 18411419502053010809", "5104073 3 18060139864314999089", "56633871 153 17845655983975412151", "613672 6 18130497552877337221", "7288768 16 11743842482381739869", "7918774 8 18201728348630687974", "7970288 3 18337105666477499026", "8863177 126 18340483464670843345", "999808 66 17846789472793645398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49243, 10, -2 }, { 179, 10, -1 }, { 381, 10, -2 }, { 185, 10, -2 }, { 822, 10, -2 }, { 116, 10, -2 }, { 79, 10, -2 }, { 1771, 10, -2 }, { -99, 10, -2 }, { -564, 10, -2 }, { -99, 10, -2 }, { 379, 10, -2 }, { 53, 10, -2 }, { -45, 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 { 1044775, 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 { 2759, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 174, 54, 131, 162, 100, 112, 79, 5, 52, 124, 107, 189, 81, 200, 55, 196, 176, 175, 111, 140, 199, 182, 179, 7, 78, 117, 152, 169, 113, 198, 42, 63, 123, 122, 23, 153, 96, 114, 183, 74, 53, 161, 133, 104, 27, 44, 150, 167, 75, 37, 28, 95, 151, 157, 30, 51, 197, 61, 137, 83, 105, 14, 69, 94, 103, 163, 35, 33, 188, 45, 119, 91, 138, 87, 19, 170, 146, 187, 139, 38, 173, 155, 192, 11, 195, 128, 77, 194, 172, 109, 46, 190, 50, 166, 143, 25, 56, 142, 101, 48, 39, 85, 135, 102, 62, 41, 184, 70, 145, 26, 181, 177, 118, 57, 164, 92, 90, 6, 22, 180, 129, 159, 178, 171, 99, 126, 191, 8, 108, 13, 185, 149, 47, 68, 16, 127, 58, 156, 165, 84, 88, 93, 66, 86, 144, 98, 132, 20, 147, 136, 73, 168, 71, 160, 12, 97, 64, 106, 10, 121, 24, 158, 76, 3, 59, 115, 148, 60, 89, 2, 82, 141, 4, 116, 9, 72, 110, 43, 65, 32, 154, 21, 40, 18, 36, 80, 67, 34, 31, 125, 193, 29, 15, 186, 120, 17, 49, 130, 134 } } } } }, 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 -0.18", "10 -0.14", "11 0.44", "12 -0.15", "13 -0.15", "14 -0.33", "15 -0.15", "16 -0.15", "17 0.08", "18 0.69", "19 0.04", "2 -0.18", "20 0.12", "21 -0.15", "22 -0.15", "23 0.18", "24 0.18", "25 -0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.27", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 0.03", "6 -0.55", "7 -0.57", "8 -0.14", "9 0.32" } }, { 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 { "8", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "3 5 7 19 cation", "5 5 7 14 17 19 rings", "6 20 21 22 23 24 25 rings", "6 8 10 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 6 } } }