PC-Compounds ::= { { id { id cid 69145449 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 26, 27 }, aid2 { 24, 3, 11, 38, 20, 24, 44, 45, 25, 27, 26, 27, 8, 9, 14, 15, 17, 16, 21, 13, 16, 18, 12, 15, 19, 20, 14, 24, 28, 29, 30, 19, 31, 22, 32, 33, 34, 23, 35, 36, 37, 39, 40, 41, 25, 26, 42, 43, 46 }, order { double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 44, 45, 46 }, conformers { { x { { -51263, 10, -4 }, { 22756, 10, -4 }, { 35732, 10, -4 }, { -53633, 10, -4 }, { 61652, 10, -4 }, { 69577, 10, -4 }, { -19588, 10, -4 }, { -5229, 10, -4 }, { -25733, 10, -4 }, { -47296, 10, -4 }, { 14272, 10, -4 }, { 2247, 10, -3 }, { -41153, 10, -4 }, { -27299, 10, -4 }, { 378, 10, -4 }, { -39586, 10, -4 }, { 277, 10, -3 }, { -62113, 10, -4 }, { 16689, 10, -4 }, { 35518, 10, -4 }, { -17797, 10, -4 }, { -6892, 10, -3 }, { 47821, 10, -4 }, { -48969, 10, -4 }, { 50256, 10, -4 }, { 57938, 10, -4 }, { 7075, 10, -3 }, { -22561, 10, -4 }, { -5698, 10, -4 }, { -44413, 10, -4 }, { -1696, 10, -4 }, { -64308, 10, -4 }, { -66691, 10, -4 }, { 22766, 10, -4 }, { -12425, 10, -4 }, { -10663, 10, -4 }, { -24213, 10, -4 }, { 20332, 10, -4 }, { -65298, 10, -4 }, { -79737, 10, -4 }, { -671, 10, -2 }, { 42998, 10, -4 }, { 57065, 10, -4 }, { -51803, 10, -4 }, { -59078, 10, -4 }, { 79999, 10, -4 } }, y { { -28289, 10, -4 }, { 9303, 10, -4 }, { 7088, 10, -4 }, { -19759, 10, -4 }, { -17975, 10, -4 }, { 4666, 10, -4 }, { 3269, 10, -4 }, { 267, 10, -3 }, { 14667, 10, -4 }, { 3954, 10, -4 }, { 6076, 10, -4 }, { 1368, 10, -4 }, { -7443, 10, -4 }, { -7784, 10, -4 }, { 6877, 10, -4 }, { 15009, 10, -4 }, { -21, 10, -2 }, { 4585, 10, -4 }, { -2823, 10, -4 }, { 226, 10, -3 }, { 26706, 10, -4 }, { 12854, 10, -4 }, { -1387, 10, -4 }, { -19124, 10, -4 }, { -14219, 10, -4 }, { 7728, 10, -4 }, { -8175, 10, -4 }, { -16707, 10, -4 }, { 10612, 10, -4 }, { 23872, 10, -4 }, { -5343, 10, -4 }, { 906, 10, -3 }, { -5354, 10, -4 }, { -654, 10, -3 }, { 30817, 10, -4 }, { 24225, 10, -4 }, { 34701, 10, -4 }, { 13059, 10, -4 }, { 23189, 10, -4 }, { 13087, 10, -4 }, { 8603, 10, -4 }, { -22196, 10, -4 }, { 18109, 10, -4 }, { -12391, 10, -4 }, { -2769, 10, -3 }, { -10914, 10, -4 } }, z { { -4672, 10, -4 }, { 22827, 10, -4 }, { 20139, 10, -4 }, { 16481, 10, -4 }, { -9482, 10, -4 }, { -719, 10, -3 }, { -2435, 10, -4 }, { -679, 10, -4 }, { -7627, 10, -4 }, { -5626, 10, -4 }, { 1258, 10, -3 }, { 2385, 10, -4 }, { -435, 10, -4 }, { 1163, 10, -4 }, { 11425, 10, -4 }, { -9222, 10, -4 }, { -1108, 10, -3 }, { -7439, 10, -4 }, { -9713, 10, -4 }, { 7695, 10, -4 }, { -11582, 10, -4 }, { 3426, 10, -4 }, { 1141, 10, -4 }, { 3395, 10, -4 }, { -3313, 10, -4 }, { -1091, 10, -4 }, { -11071, 10, -4 }, { 5218, 10, -4 }, { 19608, 10, -4 }, { -13275, 10, -4 }, { -20461, 10, -4 }, { -17224, 10, -4 }, { -7828, 10, -4 }, { -17907, 10, -4 }, { -2974, 10, -4 }, { -19508, 10, -4 }, { -15454, 10, -4 }, { 3191, 10, -3 }, { 3475, 10, -4 }, { 176, 10, -3 }, { 13353, 10, -4 }, { -2039, 10, -4 }, { 1981, 10, -4 }, { 23218, 10, -4 }, { 19703, 10, -4 }, { -15998, 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 "041F136900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839949, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55912, 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 { "10595046 47 17967813834655041980", "11045977 3 18060133271455302667", "11135926 11 15502365734074020282", "11315621 246 17967249810564489335", "11524674 6 17275383214209071207", "11545043 162 18413386549049288123", "11796584 16 18411981342987692674", "12166972 35 17846493746963069720", "12236239 1 16732977588223443581", "12403259 415 18130210589138293216", "12616971 3 15338836499356730680", "12788726 201 17604703366430360665", "13073987 5 9871478625151185829", "13590594 115 16128660751521247248", "13631057 29 14996862029584338529", "13673619 4 18343024418957749176", "13782708 43 18201715163292534174", "13862211 1 16702300131692668420", "13914758 101 15913331256740953809", "14251764 18 14333125295758446610", "14528608 73 16732984228427246268", "14849402 71 14261053446719445506", "14933364 13 18409168805376293348", "14950920 106 16845014640681658507", "14955137 171 18201717392064406633", "15021287 119 15410895180026756961", "15131766 46 16054033714758428465", "15183329 4 18340770351728515674", "15352257 5 18344148102651521710", "15361156 5 18411699915671775901", "15461852 350 9367338241385039785", "15537594 2 17313097541125518881", "18335252 98 18411142476425223518", "18681886 176 17967814993884924180", "18927931 339 18334010614760965543", "20105231 36 17895206471723496779", "20567600 75 18342176661354762494", "21033648 29 17988342824140736176", "21267235 1 18186804725538143307", "21623969 137 17632581539539340622", "21641784 216 13623811554009183198", "21792934 111 16845000218502634530", "21792961 116 18059296453545040558", "21859007 373 11455352573977040866", "220451 1 17603299341351519755", "2297311 6 18335420158117712981", "2303208 19 18272932747589488082", "23035841 295 18260264123048193617", "23081809 10 16588015801889949840", "23522609 53 16199325350453378384", "23557571 272 18339358565913952293", "23559900 14 18335697273586554117", "23569917 315 14996284704676266232", "23569943 247 14691472533325012692", "24771293 8 16588309449321170260", "255183 451 17971755725780599631", "335352 9 16845567617478100412", "34797466 226 18333454235996737484", "4073 2 18334299772685322787", "46194498 28 18409447016779609660", "465052 167 17489310802469134846", "5265222 85 18339086003294924878", "59755656 215 18342738472936271423", "7495541 125 18201718479239115544", "8863177 126 17916582180121213470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52487, 10, -2 }, { 1865, 10, -2 }, { 197, 10, -2 }, { 143, 10, -2 }, { 945, 10, -2 }, { 52, 10, -2 }, { -65, 10, -2 }, { 458, 10, -2 }, { 333, 10, -2 }, { -294, 10, -2 }, { 3, 10, -1 }, { 91, 10, -2 }, { -17, 10, -2 }, { 173, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1172396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2795, 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 { 2, 14, 4, 10, 6, 9, 8, 11, 13, 5, 7, 12, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.14", "11 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 0.3", "20 0.23", "21 0.14", "23 0.05", "24 0.54", "25 0.16", "26 0.16", "27 0.47", "28 0.15", "29 0.15", "3 -0.71", "30 0.15", "31 0.15", "34 0.15", "38 0.27", "4 -0.8", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "46 0.15", "5 -0.62", "6 -0.62", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 5 6 27 cation", "5 2 3 11 12 20 rings", "6 5 6 23 25 26 27 rings", "6 7 9 10 13 14 16 rings", "6 8 11 12 15 17 19 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 21 } } }