PC-Compounds ::= { { id { id cid 72678415 }, 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, 50, 51, 52, 53, 54 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 14, 22, 51, 26, 27, 8, 9, 14, 11, 13, 35, 12, 19, 41, 8, 9, 10, 11, 28, 29, 30, 31, 12, 16, 32, 33, 13, 22, 34, 15, 17, 18, 36, 19, 23, 20, 37, 38, 21, 39, 40, 24, 21, 42, 43, 44, 45, 46, 47, 25, 48, 26, 49, 26, 50, 52, 53, 54 }, order { double, single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 12, bottom 22, below 34, parity any, type tetrahedral } }, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -35713, 10, -4 }, { 48679, 10, -4 }, { 30199, 10, -4 }, { -205, 10, -2 }, { 12655, 10, -4 }, { 32623, 10, -4 }, { -2258, 10, -4 }, { -10508, 10, -4 }, { -14236, 10, -4 }, { 10769, 10, -4 }, { 867, 10, -4 }, { 22898, 10, -4 }, { 25076, 10, -4 }, { -31911, 10, -4 }, { -3967, 10, -3 }, { 12956, 10, -4 }, { -50166, 10, -4 }, { -47387, 10, -4 }, { 26862, 10, -4 }, { -63554, 10, -4 }, { -61572, 10, -4 }, { 36248, 10, -4 }, { 4828, 10, -4 }, { 32943, 10, -4 }, { 10798, 10, -4 }, { 24644, 10, -4 }, { 44432, 10, -4 }, { -6199, 10, -4 }, { -14318, 10, -4 }, { -19943, 10, -4 }, { -1223, 10, -3 }, { 2534, 10, -4 }, { -7703, 10, -4 }, { 27589, 10, -4 }, { 13724, 10, -4 }, { -3291, 10, -3 }, { -48113, 10, -4 }, { -50424, 10, -4 }, { -43231, 10, -4 }, { -47511, 10, -4 }, { 42569, 10, -4 }, { -65625, 10, -4 }, { -71851, 10, -4 }, { -62348, 10, -4 }, { -68922, 10, -4 }, { 35925, 10, -4 }, { 35768, 10, -4 }, { -5992, 10, -4 }, { 43759, 10, -4 }, { 4472, 10, -4 }, { 55641, 10, -4 }, { 47119, 10, -4 }, { 49025, 10, -4 }, { 48358, 10, -4 } }, y { { 237, 10, -4 }, { 30793, 10, -4 }, { -44353, 10, -4 }, { 7774, 10, -4 }, { 35886, 10, -4 }, { 4412, 10, -4 }, { 16121, 10, -4 }, { 147, 10, -2 }, { 10168, 10, -4 }, { 7547, 10, -4 }, { 30679, 10, -4 }, { 1402, 10, -3 }, { 288, 10, -2 }, { 1271, 10, -4 }, { -4748, 10, -4 }, { -6409, 10, -4 }, { 5179, 10, -4 }, { -17085, 10, -4 }, { -8113, 10, -4 }, { -2062, 10, -4 }, { -12087, 10, -4 }, { 33438, 10, -4 }, { -1789, 10, -3 }, { -20716, 10, -4 }, { -30542, 10, -4 }, { -31914, 10, -4 }, { -45106, 10, -4 }, { 8471, 10, -4 }, { 23988, 10, -4 }, { 17212, 10, -4 }, { 115, 10, -3 }, { 31292, 10, -4 }, { 37152, 10, -4 }, { 31426, 10, -4 }, { 45816, 10, -4 }, { -7796, 10, -4 }, { 8202, 10, -4 }, { 14327, 10, -4 }, { -21956, 10, -4 }, { -24559, 10, -4 }, { 6169, 10, -4 }, { -7308, 10, -4 }, { 4797, 10, -4 }, { -7119, 10, -4 }, { -2018, 10, -3 }, { 28416, 10, -4 }, { 44261, 10, -4 }, { -1711, 10, -3 }, { -21128, 10, -4 }, { -39356, 10, -4 }, { 33814, 10, -4 }, { -55711, 10, -4 }, { -4028, 10, -3 }, { -4124, 10, -3 } }, z { { 18753, 10, -4 }, { 336, 10, -4 }, { 359, 10, -4 }, { 3291, 10, -4 }, { 11, 10, -2 }, { -2261, 10, -4 }, { -1838, 10, -4 }, { 1119, 10, -3 }, { 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value sval "0454FC0F00000001" }, { 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 { 659241, 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 { 66154, 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 { "10411042 1 18194681458534602390", "10622 236 17987494032099803031", "10693767 8 18202572774020048902", "1100329 8 18268427013716623744", "11135926 11 18339352080401935509", "11370993 70 18192991754196820977", "114674 6 18260830392779681307", "11719270 70 18338508763552604360", "12107183 9 17982179924861600169", "12236239 1 17631460110698935157", "12293681 25 17895494595056289771", "12553582 1 18194700171611769195", "12788726 201 17180526979816563112", "13009979 54 17773323339561772763", "13140716 1 18268147737937398064", "13533116 47 18343863338536236641", "13692114 37 17764294442211425387", "138480 1 18338516344074812710", "13911987 19 18046081607131395916", "13955234 65 18341893047447421809", "14117953 113 17983853385790849647", "14787075 74 17701825603101092297", "14790565 3 17976821218055865420", "14844126 61 17325773574127047226", "14863182 85 18263087776441182980", "14866123 147 17907295804319075370", "15352361 1 18265895753034456783", "15927050 60 18197214969743313862", "16728300 4 17607487356052930152", "17138139 8 17270022167331540215", "17492 89 18410856556215552643", "19319366 153 18128250284348652989", "19591789 44 18338243760334526084", "20028762 73 18200876279213020958", "20511986 3 17846210099244369349", "20645477 70 18334290994183275409", "21033650 10 16226893216728703221", "21049683 118 17765687489400812080", "21054139 6 17984134040080049141", "21197605 99 17904207271546077267", "21285901 2 17676479567000686949", "21796203 349 17907056947660083842", "221490 88 18335986389383813943", "22224240 67 18127403673634381248", "22956985 138 18336539405710934522", "23559900 14 18338224952308616521", "33824 294 18337389443256025709", "3421961 26 18410853244109666463", "3882209 13 17035812588655188051", "4280585 95 18119803612633712827", "4340502 62 18198060489573425773", "4403749 210 17760359298569888424", "46194498 28 17676769872788399669", "463206 1 18190470350617468899", "5309563 4 18195243317455495919", "59682541 52 18339059555318469413", "59755656 215 18409449232217732948", "6443956 14 18335421240565542269", "6669772 16 18341336712397543412", "6700243 42 17124539908614795262", "70251023 43 18264208011175203955", "7970288 3 18122623860107131959", "9709674 26 18333734615809417891", "9777508 108 17260460891083030640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5231, 10, -1 }, { 1133, 10, -2 }, { 539, 10, -2 }, { 92, 10, -2 }, { 1702, 10, -2 }, { 237, 10, -2 }, { 18, 10, -2 }, { 478, 10, -2 }, { -63, 10, -2 }, { -1081, 10, -2 }, { 7, 10, -2 }, { 82, 10, -2 }, { -22, 10, -2 }, { 38, 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 { 1145764, 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 { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 13, 9, 14, 7, 12, 10, 15, 4, 11, 2, 6, 3, 5 } } } } }, 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 { "28", "1 -0.57", "10 -0.16", "11 0.27", "12 -0.33", "13 0.45", "14 0.57", "15 0.06", "19 -0.15", "2 -0.68", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.36", "35 0.36", "4 -0.51", "41 0.27", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.4", "6 0.03", "7 0.16", "8 0.22", "9 0.22" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "4 4 7 8 9 rings", "5 15 17 18 20 21 rings", "5 6 10 12 16 19 rings", "6 16 19 23 24 25 26 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }