PC-Compounds ::= { { id { id cid 11268803 }, 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 }, element { s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 3, 4, 5, 16, 15, 14, 39, 15, 17, 40, 21, 26, 10, 11, 14, 27, 12, 13, 15, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 18, 19, 20, 21, 22, 41, 23, 42, 25, 43, 44, 24, 45, 24, 46, 47, 26, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, 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, 49 }, conformers { { x { { 42513, 10, -4 }, { -37062, 10, -4 }, { 38164, 10, -4 }, { 47943, 10, -4 }, { 29742, 10, -4 }, { -42555, 10, -4 }, { -76839, 10, -4 }, { 9011, 10, -4 }, { -19838, 10, -4 }, { 1305, 10, -4 }, { 2621, 10, -4 }, { -13526, 10, -4 }, { -12206, 10, -4 }, { 23699, 10, -4 }, { -34094, 10, -4 }, { 54749, 10, -4 }, { -56616, 10, -4 }, { 63929, 10, -4 }, { 54913, 10, -4 }, { -63577, 10, -4 }, { -63428, 10, -4 }, { 73576, 10, -4 }, { 6456, 10, -3 }, { 7389, 10, -3 }, { -77388, 10, -4 }, { -83486, 10, -4 }, { 8486, 10, -4 }, { -19479, 10, -4 }, { 5382, 10, -4 }, { 2356, 10, -4 }, { 7821, 10, -4 }, { 3735, 10, -4 }, { -18733, 10, -4 }, { -14693, 10, -4 }, { -16531, 10, -4 }, { -13104, 10, -4 }, { 24401, 10, -4 }, { 29098, 10, -4 }, { 29301, 10, -4 }, { -38368, 10, -4 }, { 63797, 10, -4 }, { 47719, 10, -4 }, { -5851, 10, -3 }, { -58908, 10, -4 }, { 8083, 10, -3 }, { 64799, 10, -4 }, { 81396, 10, -4 }, { -83194, 10, -4 }, { -94233, 10, -4 } }, y { { -16449, 10, -4 }, { 14812, 10, -4 }, { -21811, 10, -4 }, { -25268, 10, -4 }, { -6911, 10, -4 }, { -1165, 10, -4 }, { 4651, 10, -4 }, { 5391, 10, -4 }, { 5262, 10, -4 }, { -7732, 10, -4 }, { 16754, 10, -4 }, { -6116, 10, -4 }, { 18366, 10, -4 }, { 3648, 10, -4 }, { 6997, 10, -4 }, { -409, 10, -3 }, { -2281, 10, -4 }, { -985, 10, -4 }, { 2261, 10, -4 }, { -1094, 10, -3 }, { 5244, 10, -4 }, { 8779, 10, -4 }, { 12023, 10, -4 }, { 15282, 10, -4 }, { -11828, 10, -4 }, { -3893, 10, -4 }, { 804, 10, -3 }, { 2722, 10, -4 }, { -15651, 10, -4 }, { -11159, 10, -4 }, { 26187, 10, -4 }, { 14787, 10, -4 }, { -1555, 10, -3 }, { -4246, 10, -4 }, { 26206, 10, -4 }, { 21902, 10, -4 }, { 1626, 10, -4 }, { 12979, 10, -4 }, { -6083, 10, -4 }, { -7162, 10, -4 }, { -5873, 10, -4 }, { -101, 10, -4 }, { -17037, 10, -4 }, { 12282, 10, -4 }, { 11332, 10, -4 }, { 17096, 10, -4 }, { 22889, 10, -4 }, { -18522, 10, -4 }, { -4216, 10, -4 } }, z { { 2255, 10, -4 }, { 11607, 10, -4 }, { -10501, 10, -4 }, { 12409, 10, -4 }, { 8832, 10, -4 }, { -4771, 10, -4 }, { 7241, 10, -4 }, { 5112, 10, -4 }, { -1627, 10, -4 }, { 3133, 10, -4 }, { -2985, 10, -4 }, { 6401, 10, -4 }, { 3, 10, -2 }, { 1294, 10, -4 }, { 2628, 10, -4 }, { -913, 10, -4 }, { -3628, 10, -4 }, { 8968, 10, -4 }, { -13208, 10, -4 }, { -11796, 10, -4 }, { 5631, 10, -4 }, { 6476, 10, -4 }, { -15703, 10, -4 }, { -5859, 10, -4 }, { -10439, 10, -4 }, { -857, 10, -4 }, { 15767, 10, -4 }, { -12308, 10, -4 }, { 9521, 10, -4 }, { -7243, 10, -4 }, { -934, 10, -4 }, { -13725, 10, -4 }, { 4345, 10, -4 }, { 17159, 10, -4 }, { -6037, 10, -4 }, { 10656, 10, -4 }, { -9452, 10, -4 }, { 3262, 10, -4 }, { 19066, 10, -4 }, { -11848, 10, -4 }, { 1866, 10, -3 }, { -20988, 10, -4 }, { -19219, 10, -4 }, { 12457, 10, -4 }, { 14145, 10, -4 }, { -25303, 10, -4 }, { -7797, 10, -4 }, { -16683, 10, -4 }, { 598, 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 "00ABF2C300000001" }, { 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 { 509944, 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 { 45691, 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 { "10299344 5 18343864415982366015", "10595046 47 18338517443776357648", "11315181 36 17988925575090448849", "11524674 6 14979952589026904549", "11719270 70 13190337959396504808", "11724838 91 18407758128274474602", "11828532 37 14129356116427494293", "12516196 113 18411980247638871120", "12522641 24 17917425492665677744", "12592606 108 9943803387297490717", "13533116 47 18335416834050376938", "13617811 41 18186798102087247404", "13835254 42 18263643970743811788", "13914758 101 11530476722845162381", "14123256 10 18410573993746673492", "14251764 18 18343301474692608881", "14347424 109 8358252632306397022", "14429380 56 17822288028774077684", "1454969 45 18413390938268552742", "15131766 46 15142958589564692982", "15183329 4 18342178873421051863", "15301273 46 15626227909571602593", "15461852 350 15841541974096104205", "1577012 14 18343024350697383833", "15849732 13 17203891881254068829", "15979999 66 18187640345411649973", "15980000 95 18412266147139778705", "20105231 36 16128380393156950847", "20157964 124 17749108885963395810", "20554085 129 14562805590609371696", "21049683 271 18341049709123657072", "21150785 3 18411419526810048837", "21267235 1 18271807960980982153", "21591340 7 8790884069630642841", "21774942 28 13623797294400911231", "22149856 69 17988084383263297794", "23081809 10 18338518542929146649", "23522609 53 18196960823216467089", "23559900 14 18189053251706145001", "24771750 20 17534926365366145532", "24893992 56 10665233649208181959", "2838139 119 11530483341970273735", "3009799 131 16660082208958195533", "335352 9 18342734136105472727", "397830 11 14979091718308656391", "4325135 7 18333450946098949492", "445580 167 18408602578262546445", "5219985 9 18412823595044291433", "6081469 158 16515400751910897518", "9831232 110 17700422386257695462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50637, 10, -2 }, { 2671, 10, -2 }, { 179, 10, -2 }, { 116, 10, -2 }, { 1813, 10, -2 }, { 48, 10, -2 }, { -2, 10, -1 }, { 97, 10, -2 }, { -391, 10, -2 }, { -201, 10, -2 }, { 2, 10, -2 }, { -7, 10, -1 }, { 8, 10, -2 }, { -201, 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 { 1057446, 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 { 2857, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 152, 168, 177, 69, 153, 178, 176, 110, 23, 83, 6, 105, 180, 71, 20, 4, 208, 182, 91, 122, 131, 195, 104, 200, 87, 52, 76, 7, 25, 135, 119, 136, 163, 112, 179, 187, 111, 39, 196, 46, 174, 120, 84, 198, 40, 3, 106, 27, 203, 184, 14, 169, 103, 146, 80, 53, 123, 74, 181, 100, 26, 185, 148, 10, 128, 107, 63, 126, 113, 114, 43, 61, 162, 191, 154, 199, 50, 197, 66, 47, 157, 124, 115, 147, 56, 37, 158, 28, 132, 137, 60, 109, 202, 205, 38, 85, 209, 97, 194, 149, 173, 17, 44, 67, 41, 164, 78, 121, 172, 9, 31, 140, 86, 201, 24, 170, 68, 15, 54, 81, 167, 94, 49, 48, 189, 62, 188, 82, 55, 65, 151, 139, 130, 90, 45, 116, 204, 155, 5, 59, 150, 72, 145, 88, 118, 51, 186, 166, 171, 190, 33, 16, 138, 142, 32, 92, 11, 22, 101, 159, 129, 18, 117, 64, 175, 192, 160, 193, 73, 79, 70, 207, 19, 93, 125, 30, 133, 165, 8, 96, 77, 156, 13, 95, 127, 75, 141, 99, 102, 98, 144, 2, 35, 89, 29, 21, 12, 206, 183, 143, 36, 58, 34, 134, 57, 42, 161 } } } } }, 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 { "32", "1 1.45", "14 0.36", "15 0.57", "16 -0.01", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "3 -0.65", "39 0.42", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.91", "6 -0.55", "7 -0.62", "9 0.06" } }, { 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 { 82, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 16 18 19 22 23 24 rings", "6 7 17 20 21 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 } } }