PC-Compounds ::= { { id { id cid 53383333 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 19, 25, 29, 10, 18, 19, 11, 12, 37, 20, 21, 8, 9, 10, 30, 9, 31, 32, 33, 34, 11, 35, 13, 14, 36, 15, 38, 39, 16, 40, 41, 17, 42, 43, 17, 44, 45, 46, 47, 20, 22, 21, 23, 25, 24, 48, 26, 49, 26, 50, 27, 51, 28, 52, 29, 53, 54 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 7, bottom 11, below 35, 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 { { -18039, 10, -4 }, { 12441, 10, -4 }, { 33124, 10, -4 }, { -1013, 10, -4 }, { -22445, 10, -4 }, { 194, 10, -2 }, { -6031, 10, -4 }, { -13647, 10, -4 }, { -806, 10, -4 }, { -11545, 10, -4 }, { -17464, 10, -4 }, { -29007, 10, -4 }, { -18847, 10, -4 }, { -39844, 10, -4 }, { -13032, 10, -4 }, { -33994, 10, -4 }, { -24, 10, -1 }, { -2067, 10, -4 }, { 1016, 10, -3 }, { 8313, 10, -4 }, { 20421, 10, -4 }, { -13007, 10, -4 }, { 7653, 10, -4 }, { -13563, 10, -4 }, { 32092, 10, -4 }, { -3226, 10, -4 }, { 42697, 10, -4 }, { 50763, 10, -4 }, { 44512, 10, -4 }, { -791, 10, -4 }, { -13571, 10, -4 }, { -22846, 10, -4 }, { -1445, 10, -4 }, { 7901, 10, -4 }, { -19985, 10, -4 }, { -33872, 10, -4 }, { -21049, 10, -4 }, { -23792, 10, -4 }, { -10672, 10, -4 }, { -465, 10, -2 }, { -46031, 10, -4 }, { -6771, 10, -4 }, { -6493, 10, -4 }, { -4211, 10, -3 }, { -29093, 10, -4 }, { -1951, 10, -3 }, { -29277, 10, -4 }, { -21466, 10, -4 }, { 15668, 10, -4 }, { -22072, 10, -4 }, { -3632, 10, -4 }, { 44461, 10, -4 }, { 59979, 10, -4 }, { 46763, 10, -4 } }, y { { -4749, 10, -4 }, { -1339, 10, -4 }, { -13448, 10, -4 }, { 10653, 10, -4 }, { -7147, 10, -4 }, { 6156, 10, -4 }, { 20003, 10, -4 }, { 31481, 10, -4 }, { 34002, 10, -4 }, { 13021, 10, -4 }, { -539, 10, -4 }, { -20009, 10, -4 }, { -31443, 10, -4 }, { -21338, 10, -4 }, { -32995, 10, -4 }, { -22906, 10, -4 }, { -34412, 10, -4 }, { 16355, 10, -4 }, { 318, 10, -3 }, { 14081, 10, -4 }, { 77, 10, -3 }, { 24239, 10, -4 }, { 19709, 10, -4 }, { 29787, 10, -4 }, { -7924, 10, -4 }, { 27535, 10, -4 }, { -11732, 10, -4 }, { -20132, 10, -4 }, { -20861, 10, -4 }, { 13561, 10, -4 }, { 32519, 10, -4 }, { 34718, 10, -4 }, { 38938, 10, -4 }, { 36727, 10, -4 }, { 18771, 10, -4 }, { -20563, 10, -4 }, { -3013, 10, -4 }, { -40828, 10, -4 }, { -29909, 10, -4 }, { -12624, 10, -4 }, { -30122, 10, -4 }, { -24309, 10, -4 }, { -41784, 10, -4 }, { -24695, 10, -4 }, { -13601, 10, -4 }, { -34811, 10, -4 }, { -43911, 10, -4 }, { 26566, 10, -4 }, { 17966, 10, -4 }, { 35879, 10, -4 }, { 31836, 10, -4 }, { -8852, 10, -4 }, { -25042, 10, -4 }, { -25955, 10, -4 } }, z { { -28553, 10, -4 }, { -18492, 10, -4 }, { -11585, 10, -4 }, { -3694, 10, -4 }, { -5882, 10, -4 }, { 15269, 10, -4 }, { -25551, 10, -4 }, { -31503, 10, -4 }, { -24159, 10, -4 }, { -135, 10, -2 }, { -17014, 10, -4 }, { -6677, 10, -4 }, { -5767, 10, -4 }, { 4077, 10, -4 }, { 8286, 10, -4 }, { 18113, 10, -4 }, { 18795, 10, -4 }, { 9287, 10, -4 }, { -7333, 10, -4 }, { 1839, 10, -3 }, { 3542, 10, -4 }, { 13205, 10, -4 }, { 31217, 10, -4 }, { 26004, 10, -4 }, { 789, 10, -4 }, { 35014, 10, -4 }, { 868, 10, -3 }, { 637, 10, -4 }, { -11595, 10, -4 }, { -3251, 10, -3 }, { -42286, 10, -4 }, { -26795, 10, -4 }, { -14542, 10, -4 }, { -29998, 10, -4 }, { -9765, 10, -4 }, { -16495, 10, -4 }, { 3282, 10, -4 }, { -858, 10, -3 }, { -12914, 10, -4 }, { 387, 10, -3 }, { 1838, 10, -4 }, { 10673, 10, -4 }, { 8594, 10, -4 }, { 25259, 10, -4 }, { 21213, 10, -4 }, { 28782, 10, -4 }, { 17287, 10, -4 }, { 6876, 10, -4 }, { 3836, 10, -3 }, { 28918, 10, -4 }, { 44975, 10, -4 }, { 18947, 10, -4 }, { 3408, 10, -4 }, { -20851, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90A500000001" }, { 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 { 674364, 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 { 45722, 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 14904568851481103110", "11421498 54 17182819943182330209", "11443803 9 16881861242101733236", "11488393 25 17318173084067427044", "11828532 37 14214553089325382359", "12156800 1 17336243295534593115", "12655364 131 15980561079815293224", "12788726 201 18057629649208886690", "13135754 10 17913240613960455982", "13911987 19 17195961198968826640", "14022347 108 17605809591054525607", "14844126 61 17344045391796910754", "17492 54 9006209033447662499", "17974551 9 18057892535825662163", "20101258 96 17346588648349382888", "20600515 1 18337688450621295357", "23419403 2 18057012852881379148", "35225 105 18055915385916304435", "3797600 57 14972922581655682159", "394222 165 16541845908290984373", "469060 322 17823158772989681186", "484985 159 18055918693110284766", "497634 4 18267887029217085468", "5080951 261 18263079908557079578", "9981440 41 16483585115323607702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 628, 10, -2 }, { 49, 10, -1 }, { 367, 10, -2 }, { 727, 10, -2 }, { 13, 10, -2 }, { -76, 10, -2 }, { 859, 10, -2 }, { 12, 10, -2 }, { -325, 10, -2 }, { -59, 10, -2 }, { -142, 10, -2 }, { -439, 10, -2 }, { 148, 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 { 1227722, 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 { 3046, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 33, 24, 35, 47, 46, 14, 30, 21, 25, 45, 28, 29, 41, 12, 43, 39, 40, 8, 15, 27, 16, 20, 36, 34, 42, 32, 10, 38, 37, 17, 19, 3, 9, 48, 11, 18, 44, 13, 26, 7, 22, 6, 31, 2, 4, 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 { "37", "1 -0.57", "10 0.46", "11 0.57", "12 0.3", "18 0.12", "19 0.63", "2 -0.57", "20 0.18", "21 0.53", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.28", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "37 0.37", "4 -0.48", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.63", "7 -0.19", "8 -0.2", "9 -0.2" } }, { 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 { 78, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 3 25 27 28 29 rings", "6 12 13 14 15 16 17 rings", "6 18 20 22 23 24 26 rings", "6 4 6 18 19 20 21 rings" } } }, count { heavy-atom 29, 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 2 } } }