PC-Compounds ::= { { id { id cid 55937260 }, 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 { br, s, s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 26, 6, 7, 8, 16, 18, 26, 19, 12, 10, 29, 12, 15, 17, 11, 12, 27, 13, 14, 28, 30, 31, 32, 33, 34, 35, 18, 36, 37, 19, 20, 38, 39, 40, 21, 22, 23, 41, 25, 42, 24, 43, 24, 44, 45, 26, 46 }, order { single, double, double, 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, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 27, parity clockwise, 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 }, conformers { { x { { -17998, 10, -4 }, { 11034, 10, -4 }, { -21598, 10, -4 }, { 39518, 10, -4 }, { -14618, 10, -4 }, { 17939, 10, -4 }, { -1237, 10, -4 }, { 8286, 10, -4 }, { -27525, 10, -4 }, { -2823, 10, -4 }, { 39, 10, -3 }, { -15404, 10, -4 }, { 12631, 10, -4 }, { 2363, 10, -4 }, { -2922, 10, -3 }, { 22336, 10, -4 }, { -39819, 10, -4 }, { -27725, 10, -4 }, { 35396, 10, -4 }, { 18157, 10, -4 }, { -30694, 10, -4 }, { 44279, 10, -4 }, { 27041, 10, -4 }, { 40101, 10, -4 }, { -27904, 10, -4 }, { -22906, 10, -4 }, { -3828, 10, -4 }, { -8162, 10, -4 }, { 11274, 10, -4 }, { 11301, 10, -4 }, { 1417, 10, -3 }, { 21763, 10, -4 }, { -6597, 10, -4 }, { 4399, 10, -4 }, { 10803, 10, -4 }, { -39195, 10, -4 }, { -2206, 10, -3 }, { -46025, 10, -4 }, { -37751, 10, -4 }, { -45391, 10, -4 }, { 8074, 10, -4 }, { -34585, 10, -4 }, { 54446, 10, -4 }, { 23789, 10, -4 }, { 47018, 10, -4 }, { -29492, 10, -4 } }, y { { 50722, 10, -4 }, { -3399, 10, -4 }, { 21206, 10, -4 }, { -10073, 10, -4 }, { -30149, 10, -4 }, { -7307, 10, -4 }, { 4296, 10, -4 }, { -17096, 10, -4 }, { -15676, 10, -4 }, { -17069, 10, -4 }, { -26242, 10, -4 }, { -21564, 10, -4 }, { -212, 10, -2 }, { -40941, 10, -4 }, { -5222, 10, -4 }, { 5857, 10, -4 }, { -19745, 10, -4 }, { 8521, 10, -4 }, { 132, 10, -3 }, { 17721, 10, -4 }, { 12772, 10, -4 }, { 8647, 10, -4 }, { 25049, 10, -4 }, { 20512, 10, -4 }, { 26625, 10, -4 }, { 32436, 10, -4 }, { -683, 10, -3 }, { -25911, 10, -4 }, { -26255, 10, -4 }, { -10757, 10, -4 }, { -27114, 10, -4 }, { -21881, 10, -4 }, { -4513, 10, -3 }, { -46965, 10, -4 }, { -42307, 10, -4 }, { -6241, 10, -4 }, { -6839, 10, -4 }, { -11108, 10, -4 }, { -25352, 10, -4 }, { -26213, 10, -4 }, { 21512, 10, -4 }, { 6476, 10, -4 }, { 511, 10, -3 }, { 3429, 10, -3 }, { 26216, 10, -4 }, { 31963, 10, -4 } }, z { { -34, 10, -2 }, { 15082, 10, -4 }, { -1475, 10, -3 }, { 9016, 10, -4 }, { 11836, 10, -4 }, { 27225, 10, -4 }, { 15824, 10, -4 }, { 5464, 10, -4 }, { -8, 10, -2 }, { -4411, 10, -4 }, { -16405, 10, -4 }, { 2978, 10, -4 }, { -24112, 10, -4 }, { -1252, 10, -3 }, { -10873, 10, -4 }, { 5127, 10, -4 }, { 5912, 10, -4 }, { -5015, 10, -4 }, { 3285, 10, -4 }, { -902, 10, -4 }, { 7747, 10, -4 }, { -4586, 10, -4 }, { -8774, 10, -4 }, { -10616, 10, -4 }, { 9558, 10, -4 }, { -1888, 10, -4 }, { -8077, 10, -4 }, { -23282, 10, -4 }, { 9013, 10, -4 }, { -27131, 10, -4 }, { -33202, 10, -4 }, { -18108, 10, -4 }, { -7852, 10, -4 }, { -21447, 10, -4 }, { -5692, 10, -4 }, { -15329, 10, -4 }, { -18985, 10, -4 }, { 8388, 10, -4 }, { 15064, 10, -4 }, { -938, 10, -4 }, { 383, 10, -4 }, { 15626, 10, -4 }, { -6023, 10, -4 }, { -13465, 10, -4 }, { -16746, 10, -4 }, { 18845, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035588EC00000001" }, { 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 { 381032, 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 { 40614, 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 { "10764073 3 16613594582548285842", "11221954 11 18340488842239118263", "12054548 360 17836364117897229344", "12156800 1 15222098145727222996", "12788726 201 18261668289390859968", "13149001 5 17623874339207389759", "13583140 156 17024309617778274249", "14251751 93 18408884014521299700", "14251757 17 17986412017714232998", "14713325 29 18338252560210864538", "14787075 74 17100872220129756315", "15664445 248 16685109589077789622", "17093844 170 17548126732801989060", "17921350 177 17536299346188144964", "19315092 285 16445564265011861235", "19930381 70 15526867646572394926", "20600515 1 17678191584183784631", "20775438 99 16473699848538892255", "22907989 373 18337375132799477325", "23419403 2 16838594488906607463", "23558518 356 18122616159788835301", "35225 105 18194094486564714637", "5081480 168 17196589792389341109", "5895379 119 18409439281369267400", "6287921 2 18120677750469150605", "81228 2 17123638707847383511", "90525 40 18412260661774113668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51387, 10, -2 }, { 678, 10, -2 }, { 557, 10, -2 }, { 182, 10, -2 }, { 264, 10, -2 }, { 139, 10, -2 }, { 16, 10, -2 }, { 413, 10, -2 }, { 6, 10, -2 }, { -312, 10, -2 }, { -185, 10, -2 }, { 69, 10, -2 }, { -86, 10, -2 }, { 21, 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 { 1027127, 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 { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 147, 66, 136, 142, 161, 27, 101, 140, 113, 85, 83, 42, 80, 109, 121, 79, 53, 111, 15, 94, 123, 70, 86, 150, 154, 117, 59, 9, 116, 41, 144, 78, 37, 130, 6, 146, 26, 119, 138, 23, 10, 128, 107, 98, 125, 104, 64, 50, 63, 96, 133, 58, 158, 145, 152, 69, 124, 127, 141, 105, 151, 110, 118, 134, 28, 106, 159, 36, 100, 39, 148, 73, 132, 32, 3, 8, 45, 91, 90, 99, 153, 48, 135, 81, 108, 47, 17, 97, 156, 55, 16, 40, 129, 160, 44, 61, 67, 139, 57, 62, 157, 143, 93, 122, 126, 114, 60, 52, 7, 33, 162, 72, 115, 54, 18, 77, 43, 103, 137, 49, 25, 131, 102, 89, 74, 5, 38, 21, 35, 155, 112, 84, 149, 24, 11, 65, 19, 34, 163, 46, 76, 20, 12, 2, 87, 30, 82, 68, 22, 29, 95, 31, 13, 75, 56, 92, 71, 4, 88, 14, 120, 51 } } } } }, 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 { "30", "1 -0.06", "10 0.42", "12 0.57", "15 0.48", "16 -0.01", "17 0.3", "18 -0.14", "19 0.19", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.1", "29 0.42", "3 -0.08", "4 -0.19", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.91", "9 -0.66" } }, { 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 { 8, 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 { "8", "1 1 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 11 13 14 hydrophobe", "5 3 18 21 25 26 rings", "6 16 19 20 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }