PC-Compounds ::= { { id { id cid 646328 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 11, 14, 11, 12, 13, 18, 9, 10, 12, 7, 8, 11, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 13, 15, 16, 28, 29, 17, 30, 31, 32, 33, 18, 34, 35 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 39132, 10, -4 }, { 25523, 10, -4 }, { -21669, 10, -4 }, { -28921, 10, -4 }, { -6916, 10, -4 }, { 19086, 10, -4 }, { 15334, 10, -4 }, { 6753, 10, -4 }, { 4616, 10, -4 }, { -3749, 10, -4 }, { 28042, 10, -4 }, { -19768, 10, -4 }, { -31062, 10, -4 }, { 48583, 10, -4 }, { -44031, 10, -4 }, { 60236, 10, -4 }, { -504, 10, -2 }, { -40788, 10, -4 }, { 24944, 10, -4 }, { 11366, 10, -4 }, { 24027, 10, -4 }, { 9526, 10, -4 }, { 2191, 10, -4 }, { 8502, 10, -4 }, { 1543, 10, -4 }, { -12652, 10, -4 }, { -336, 10, -4 }, { 43764, 10, -4 }, { 5215, 10, -3 }, { -48441, 10, -4 }, { 67668, 10, -4 }, { 65047, 10, -4 }, { 56795, 10, -4 }, { -60706, 10, -4 }, { -40787, 10, -4 } }, y { { -689, 10, -4 }, { 17975, 10, -4 }, { -23463, 10, -4 }, { 10131, 10, -4 }, { -5701, 10, -4 }, { -2112, 10, -4 }, { -14939, 10, -4 }, { 572, 10, -3 }, { -12632, 10, -4 }, { 729, 10, -3 }, { 6424, 10, -4 }, { -11301, 10, -4 }, { -2091, 10, -4 }, { 629, 10, -3 }, { -3491, 10, -4 }, { -2894, 10, -4 }, { 8767, 10, -4 }, { 16717, 10, -4 }, { -47, 10, -2 }, { -22084, 10, -4 }, { -19775, 10, -4 }, { 15583, 10, -4 }, { 223, 10, -4 }, { -642, 10, -3 }, { -22191, 10, -4 }, { 11712, 10, -4 }, { 13973, 10, -4 }, { 9339, 10, -4 }, { 15179, 10, -4 }, { -12189, 10, -4 }, { 2132, 10, -4 }, { -6174, 10, -4 }, { -1192, 10, -3 }, { 11472, 10, -4 }, { 26766, 10, -4 } }, z { { 13, 10, -3 }, { 483, 10, -4 }, { -2028, 10, -4 }, { -7371, 10, -4 }, { -275, 10, -4 }, { 12137, 10, -4 }, { 464, 10, -3 }, { 16769, 10, -4 }, { -6008, 10, -4 }, { 5779, 10, -4 }, { 3637, 10, -4 }, { -1448, 10, -4 }, { -1956, 10, -4 }, { -8043, 10, -4 }, { 2182, 10, -4 }, { -11047, 10, -4 }, { -893, 10, -4 }, { -6689, 10, -4 }, { 21057, 10, -4 }, { 11979, 10, -4 }, { 53, 10, -4 }, { 20674, 10, -4 }, { 25113, 10, -4 }, { -14161, 10, -4 }, { -10378, 10, -4 }, { 10326, 10, -4 }, { -2196, 10, -4 }, { -17399, 10, -4 }, { -2722, 10, -4 }, { 6838, 10, -4 }, { -17298, 10, -4 }, { -1774, 10, -4 }, { -16205, 10, -4 }, { 893, 10, -4 }, { -1065, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DCB800000001" }, { 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 { 260711, 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 { 25373, 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 { "10366900 7 17531241794743043297", "106641 1 13407090218207661957", "10759866 29 18115582639049469667", "107951 10 18334301976056806166", "11796584 16 12319735856414653685", "11806522 49 10663819684858488900", "12670543 26 18059861619226852316", "12954195 1 17773609230139520248", "13760787 19 18260826007823754722", "13897977 58 18040154015865841213", "14251731 8 18272091595550919254", "14251752 14 18335141969450055070", "14252887 29 12901542395465366216", "14911166 2 17989487420213868970", "15099037 51 18060139847118661838", "15183329 4 18341057315942215580", "1601671 61 18335419045737033564", "17834072 8 18131073731930890548", "18186145 218 18272647995563182808", "18222031 100 13326863244976532784", "19784866 140 17560807589167302474", "19784866 240 13830134996490877228", "19862831 5 17561361794345685323", "200 152 15410898452818066842", "20233049 118 18201147806444054944", "20325693 3 18410574007159193671", "204376 136 14707208837914582496", "20645477 56 18408042905580064519", "20645477 70 16702023114728519628", "20871999 31 18338232773048780919", "21637258 2 13542182737094309308", "22079108 93 16081375188716811384", "22224240 67 14129064728982762193", "22713019 99 16630808807343685406", "22854114 59 13623527952437330977", "231179 274 18409163298900866752", "23175994 123 17418098740671669072", "23402539 116 15913335667208188472", "23402655 69 18334013891541209904", "23493267 7 18335699463893346395", "23557571 272 18339650030957888159", "23559900 14 17774720970134975280", "25 1 18131062698107393283", "26918003 58 10592041354063232889", "296302 2 16226046682399838273", "3004659 81 18337113372445568950", "3009799 131 17632293463434934608", "32948 21 18412827984637323028", "347723 3 18343585123307919242", "3545911 37 18410576184517643543", "474 4 16877948277649355868", "4990 188 17703791431069760830", "56616090 163 18411141324741154519", "633830 44 17749951184620718814", "9971528 1 15697708272984510408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34197, 10, -2 }, { 1111, 10, -2 }, { 166, 10, -2 }, { 108, 10, -2 }, { 502, 10, -2 }, { 33, 10, -2 }, { -25, 10, -2 }, { -292, 10, -2 }, { 415, 10, -2 }, { -85, 10, -2 }, { 16, 10, -2 }, { 71, 10, -2 }, { -13, 10, -2 }, { 29, 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 { 710764, 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 { 1936, 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, 69, 27, 16, 91, 49, 39, 20, 56, 24, 82, 54, 33, 60, 38, 22, 28, 68, 7, 6, 74, 85, 21, 57, 13, 89, 30, 44, 19, 31, 25, 79, 83, 48, 36, 84, 45, 12, 64, 3, 61, 52, 11, 5, 9, 86, 32, 26, 66, 17, 43, 41, 10, 4, 71, 51, 81, 50, 53, 34, 59, 55, 80, 65, 2, 15, 23, 90, 35, 8, 77, 78, 63, 14, 58, 29, 70, 62, 18, 88, 42, 76, 73, 72, 47, 46, 40, 75, 37, 67, 87 } } } } }, 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 { "18", "1 -0.43", "10 0.3", "11 0.66", "12 0.71", "13 0.05", "14 0.28", "15 -0.15", "17 -0.15", "18 -0.01", "2 -0.57", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "4 -0.28", "5 -0.66", "6 0.06", "9 0.3" } }, { 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 { 62, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 4 13 15 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, 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 1 } } }