PC-Compounds ::= { { id { id cid 66897688 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 10, 14, 16, 18, 14, 27, 28, 27, 9, 9, 14, 15, 38, 23, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 17, 19, 17, 22, 39, 21, 25, 24, 40, 21, 23, 27, 41, 24, 42, 26, 44, 26, 43, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48 }, conformers { { x { { -41602, 10, -4 }, { 841, 10, -3 }, { -21934, 10, -4 }, { 17824, 10, -4 }, { 40695, 10, -4 }, { 33227, 10, -4 }, { 51515, 10, -4 }, { -3192, 10, -3 }, { 39048, 10, -4 }, { -42043, 10, -4 }, { -29658, 10, -4 }, { -42348, 10, -4 }, { -54752, 10, -4 }, { -3083, 10, -3 }, { -23062, 10, -4 }, { -2813, 10, -4 }, { -1156, 10, -3 }, { 15975, 10, -4 }, { -25816, 10, -4 }, { 26491, 10, -4 }, { 18861, 10, -4 }, { -5568, 10, -4 }, { 31233, 10, -4 }, { -1707, 10, -3 }, { 20717, 10, -4 }, { 28344, 10, -4 }, { 29328, 10, -4 }, { 19306, 10, -4 }, { -30951, 10, -4 }, { -20419, 10, -4 }, { -27905, 10, -4 }, { -45578, 10, -4 }, { -49365, 10, -4 }, { -32692, 10, -4 }, { -55803, 10, -4 }, { -6363, 10, -3 }, { -54783, 10, -4 }, { -40095, 10, -4 }, { -9206, 10, -4 }, { -34742, 10, -4 }, { 15444, 10, -4 }, { 1211, 10, -4 }, { 18495, 10, -4 }, { -19213, 10, -4 }, { 31969, 10, -4 }, { 9331, 10, -4 }, { 24903, 10, -4 }, { 24324, 10, -4 } }, y { { -12039, 10, -4 }, { 27614, 10, -4 }, { -8479, 10, -4 }, { -8561, 10, -4 }, { -7006, 10, -4 }, { -30074, 10, -4 }, { -1795, 10, -3 }, { 8039, 10, -4 }, { -18974, 10, -4 }, { -25323, 10, -4 }, { -32861, 10, -4 }, { -24539, 10, -4 }, { -3193, 10, -3 }, { -4418, 10, -4 }, { 18995, 10, -4 }, { 28698, 10, -4 }, { 17889, 10, -4 }, { 16085, 10, -4 }, { 30912, 10, -4 }, { -607, 10, -4 }, { 11, 10, -1 }, { 40614, 10, -4 }, { -7129, 10, -4 }, { 41721, 10, -4 }, { 9562, 10, -4 }, { -2046, 10, -4 }, { -5609, 10, -4 }, { -13583, 10, -4 }, { -43655, 10, -4 }, { -30284, 10, -4 }, { -31094, 10, -4 }, { -34119, 10, -4 }, { -16834, 10, -4 }, { -22396, 10, -4 }, { -4222, 10, -3 }, { -26272, 10, -4 }, { -32064, 10, -4 }, { 955, 10, -3 }, { 8972, 10, -4 }, { 31906, 10, -4 }, { 16154, 10, -4 }, { 49066, 10, -4 }, { 13479, 10, -4 }, { 50999, 10, -4 }, { -7019, 10, -4 }, { -1547, 10, -3 }, { -22982, 10, -4 }, { -6169, 10, -4 } }, z { { -2854, 10, -4 }, { 12682, 10, -4 }, { 8257, 10, -4 }, { -22712, 10, -4 }, { -20596, 10, -4 }, { 7693, 10, -4 }, { 7025, 10, -4 }, { -4988, 10, -4 }, { 78, 10, -2 }, { 237, 10, -3 }, { -2452, 10, -4 }, { 17627, 10, -4 }, { -2925, 10, -4 }, { 88, 10, -3 }, { -3863, 10, -4 }, { 5057, 10, -4 }, { 3952, 10, -4 }, { 11402, 10, -4 }, { -10571, 10, -4 }, { -2546, 10, -4 }, { -1262, 10, -4 }, { -165, 10, -3 }, { 8836, 10, -4 }, { -9463, 10, -4 }, { 22784, 10, -4 }, { 215, 10, -2 }, { -15946, 10, -4 }, { -36036, 10, -4 }, { -1009, 10, -4 }, { 2787, 10, -4 }, { -13129, 10, -4 }, { 21877, 10, -4 }, { 21028, 10, -4 }, { 22277, 10, -4 }, { 664, 10, -4 }, { 125, 10, -4 }, { -13885, 10, -4 }, { -10847, 10, -4 }, { 9581, 10, -4 }, { -16694, 10, -4 }, { -10212, 10, -4 }, { -829, 10, -4 }, { 32672, 10, -4 }, { -14686, 10, -4 }, { 30465, 10, -4 }, { -40091, 10, -4 }, { -35922, 10, -4 }, { -42323, 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 "03FCC71800000001" }, { 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 { 1052245, 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 { 50829, 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 { "10928967 22 18337685216580376339", "11374522 58 17415593993956652703", "11582403 64 15894383269253878312", "12202916 173 17625786441166792197", "12293681 25 17558273116218415406", "12363563 72 18335415824595587523", "12553582 1 18262243334457516019", "12712778 12 17976517452393931346", "12990986 174 18409724032672359970", "13726171 33 18198928971006091040", "13965767 371 17201343320859656522", "14863182 85 17686618356788695917", "14866123 147 18267297648140770081", "15274700 34 11569370362847597944", "15484559 13 17109879492757800109", "15664445 248 17973732664276963941", "1813 80 18266752444691307875", "20603629 256 14906476478722782740", "20775530 9 18340495559652196255", "21133410 62 15166823767759465766", "21781051 124 17970360213660417545", "22440779 20 16124759585861859804", "22849339 104 18122913022905627173", "23428019 142 16473228746060104446", "23559900 14 18052800478671599664", "25222932 49 17903351846698161323", "57307002 85 17414716463175393526", "7987 15 18059583472544094245", "84936 182 8645122929464041101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52518, 10, -2 }, { 939, 10, -2 }, { 524, 10, -2 }, { 228, 10, -2 }, { 519, 10, -2 }, { 369, 10, -2 }, { 146, 10, -2 }, { -1183, 10, -2 }, { -81, 10, -2 }, { 419, 10, -2 }, { 46, 10, -2 }, { -264, 10, -2 }, { -99, 10, -2 }, { 151, 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 { 1117114, 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 { 2929, 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, 81, 46, 59, 21, 55, 94, 24, 22, 93, 9, 77, 43, 73, 74, 61, 72, 60, 52, 88, 85, 92, 54, 26, 53, 80, 13, 49, 50, 89, 34, 27, 5, 33, 40, 76, 63, 14, 79, 87, 2, 57, 10, 48, 86, 4, 32, 37, 90, 78, 91, 36, 69, 64, 68, 47, 25, 66, 82, 71, 58, 30, 51, 84, 38, 15, 62, 11, 18, 23, 44, 12, 20, 70, 16, 65, 29, 17, 6, 19, 75, 41, 8, 83, 35, 39, 28, 67, 31, 42, 3, 7, 56, 45 } } } } }, 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 { "33", "1 -0.43", "10 0.28", "14 0.78", "15 0.12", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.17", "20 0.09", "21 -0.15", "22 -0.15", "23 0.13", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.63", "28 0.28", "3 -0.57", "38 0.37", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "4 10 11 12 13 hydrophobe", "6 15 16 17 19 22 24 rings", "6 18 20 21 23 25 26 rings" } } }, count { heavy-atom 28, 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 } } }