PC-Compounds ::= { { id { id cid 5330286 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, n, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33 }, aid2 { 16, 22, 10, 15, 16, 15, 25, 23, 24, 28, 26, 27, 55, 20, 25, 25, 30, 56, 30, 32, 11, 12, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 17, 18, 19, 20, 19, 22, 21, 43, 48, 49, 50, 29, 26, 44, 45, 27, 46, 47, 51, 52, 53, 54, 31, 32, 57, 58, 59, 33, 33, 60, 61, 62 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -39882, 10, -4 }, { -67648, 10, -4 }, { -23984, 10, -4 }, { -7898, 10, -4 }, { 55739, 10, -4 }, { 79182, 10, -4 }, { -14654, 10, -4 }, { 8049, 10, -4 }, { 19648, 10, -4 }, { -12929, 10, -4 }, { -13084, 10, -4 }, { -13029, 10, -4 }, { -3458, 10, -4 }, { -5735, 10, -4 }, { -20936, 10, -4 }, { -37015, 10, -4 }, { -314, 10, -2 }, { -48116, 10, -4 }, { -4552, 10, -3 }, { -27454, 10, -4 }, { -55923, 10, -4 }, { -62021, 10, -4 }, { 56123, 10, -4 }, { 65107, 10, -4 }, { -5493, 10, -4 }, { 70513, 10, -4 }, { 79175, 10, -4 }, { 43824, 10, -4 }, { -6875, 10, -3 }, { 20111, 10, -4 }, { 43973, 10, -4 }, { 31512, 10, -4 }, { 31973, 10, -4 }, { -3226, 10, -4 }, { -9728, 10, -4 }, { -22815, 10, -4 }, { -22988, 10, -4 }, { -7895, 10, -4 }, { -5081, 10, -4 }, { 6877, 10, -4 }, { 3767, 10, -4 }, { -11887, 10, -4 }, { -34634, 10, -4 }, { 50335, 10, -4 }, { 51722, 10, -4 }, { 61635, 10, -4 }, { 6559, 10, -3 }, { -55346, 10, -4 }, { -54603, 10, -4 }, { -66132, 10, -4 }, { 70664, 10, -4 }, { 74396, 10, -4 }, { 83314, 10, -4 }, { 85731, 10, -4 }, { 88686, 10, -4 }, { 9119, 10, -4 }, { -62154, 10, -4 }, { -71343, 10, -4 }, { -77764, 10, -4 }, { 53331, 10, -4 }, { 30539, 10, -4 }, { 32057, 10, -4 } }, y { { 23983, 10, -4 }, { 8986, 10, -4 }, { 72, 10, -2 }, { -10513, 10, -4 }, { 584, 10, -4 }, { 16708, 10, -4 }, { -33469, 10, -4 }, { -27696, 10, -4 }, { -689, 10, -3 }, { 16345, 10, -4 }, { 25981, 10, -4 }, { 25605, 10, -4 }, { 36884, 10, -4 }, { 38289, 10, -4 }, { -669, 10, -3 }, { 11993, 10, -4 }, { -15833, 10, -4 }, { 186, 10, -3 }, { -11383, 10, -4 }, { -29189, 10, -4 }, { -22336, 10, -4 }, { 686, 10, -3 }, { 1391, 10, -3 }, { -1597, 10, -4 }, { -23718, 10, -4 }, { 17892, 10, -4 }, { 2928, 10, -4 }, { -6756, 10, -4 }, { 9247, 10, -4 }, { -20442, 10, -4 }, { -20655, 10, -4 }, { -406, 10, -4 }, { -27681, 10, -4 }, { 11265, 10, -4 }, { 21134, 10, -4 }, { 30466, 10, -4 }, { 28244, 10, -4 }, { 20903, 10, -4 }, { 46295, 10, -4 }, { 33731, 10, -4 }, { 39555, 10, -4 }, { 47097, 10, -4 }, { -37329, 10, -4 }, { 14062, 10, -4 }, { 21275, 10, -4 }, { 3993, 10, -4 }, { -12165, 10, -4 }, { -28628, 10, -4 }, { -28585, 10, -4 }, { -18424, 10, -4 }, { 2826, 10, -3 }, { 11664, 10, -4 }, { -3756, 10, -4 }, { 2235, 10, -4 }, { 19359, 10, -4 }, { -3779, 10, -3 }, { 6599, 10, -4 }, { 19831, 10, -4 }, { 3096, 10, -4 }, { -26169, 10, -4 }, { 10395, 10, -4 }, { -38531, 10, -4 } }, z { { -156, 10, -4 }, { 109, 10, -2 }, { -105, 10, -4 }, { 29, 10, -3 }, { 414, 10, -4 }, { -1904, 10, -4 }, { 846, 10, -4 }, { 822, 10, -4 }, { 353, 10, -4 }, { -234, 10, -4 }, { 11551, 10, -4 }, { -12364, 10, -4 }, { 7126, 10, -4 }, { -7905, 10, -4 }, { 119, 10, -4 }, { -91, 10, -4 }, { 218, 10, -4 }, { 14, 10, -4 }, { -51, 10, -4 }, { 638, 10, -4 }, { -516, 10, -4 }, { 208, 10, -4 }, { 6535, 10, -4 }, { -10691, 10, -4 }, { 639, 10, -4 }, { 9808, 10, -4 }, { -6793, 10, -4 }, { 514, 10, -4 }, { -13005, 10, -4 }, { 706, 10, -4 }, { 874, 10, -4 }, { 267, 10, -4 }, { 972, 10, -4 }, { -143, 10, -4 }, { 20784, 10, -4 }, { 13687, 10, -4 }, { -16031, 10, -4 }, { -20834, 10, -4 }, { 12464, 10, -4 }, { 901, 10, -3 }, { -13198, 10, -4 }, { -1006, 10, -3 }, { 815, 10, -4 }, { 15854, 10, -4 }, { -31, 10, -3 }, { -19477, 10, -4 }, { -13563, 10, -4 }, { 8431, 10, -4 }, { -9417, 10, -4 }, { -93, 10, -3 }, { 13344, 10, -4 }, { 17966, 10, -4 }, { 862, 10, -4 }, { -15541, 10, -4 }, { 665, 10, -4 }, { 1081, 10, -4 }, { -21317, 10, -4 }, { -13859, 10, -4 }, { -13627, 10, -4 }, { 1206, 10, -4 }, { -143, 10, -4 }, { 1282, 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 "0051556E00000001" }, { 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 { 1122749, 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 { 60928, 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 { "10 15 18113620079503070019", "10006869 2 18337660911033075598", "10290309 65 18261668160806117535", "10411042 1 17833834151066205419", "10454371 7 18271815635581365452", "10670039 82 18336557045257456118", "1100329 8 18410859884836000811", "11049842 53 17758957408797603593", "12838862 33 18336812152459687173", "13402501 40 18342737446955876920", "14117953 113 18407478864468048028", "14394314 77 18411423895277741769", "14765038 42 18129396924921918577", "14790565 3 17476361600547476161", "15001296 14 17970350532703957828", "15131766 46 14906173210976569938", "15274700 259 17751614621592705205", "15276724 80 18340768130834745741", "15320467 1 18410574002896420408", "15419008 145 18261660486753782984", "15927050 60 17837772592645818925", "15961568 22 18410014329997083054", "16992787 43 18338513046236606149", "17899979 19 18333452040952282309", "18336668 15 18113621230881223333", "18608769 82 18412544336032783162", "19611394 137 17970641906757496314", "20642791 178 18188504557439950781", "23559900 14 18270111435023130937", "24771293 8 18343306942745392745", "335352 9 18411415112686345429", "350125 39 18410855456350191706", "3918712 181 18337109077499781188", "4073 2 18114186349793928090", "4197921 191 18260551113780952428", "44249763 50 17702651307228616506", "46194498 28 17844816884810177550", "5776283 40 18267308815225057968", "59567204 34 18410575119318352852", "59755656 215 18412826885246943006", "9961470 85 18123745628582256128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63252, 10, -2 }, { 1934, 10, -2 }, { 433, 10, -2 }, { 9, 10, -1 }, { 2272, 10, -2 }, { 89, 10, -2 }, { -7, 10, -2 }, { 477, 10, -2 }, { -148, 10, -2 }, { -14, 10, -1 }, { 18, 10, -2 }, { -2, 10, -2 }, { 52, 10, -2 }, { 57, 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 { 1371714, 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 { 3407, 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, 15, 18, 10, 7, 29, 4, 11, 20, 9, 2, 13, 14, 12, 19, 23, 17, 3, 16, 5, 25, 21, 8, 22, 6, 24, 27, 28, 26 } } } } }, 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 { "35", "1 -0.57", "10 0.3", "15 0.43", "16 0.62", "17 0.03", "18 0.03", "19 -0.17", "2 -0.57", "20 0.16", "21 0.14", "22 0.49", "23 0.37", "24 0.37", "25 0.72", "26 0.27", "27 0.27", "28 0.1", "29 0.06", "3 -0.48", "30 0.41", "31 -0.15", "32 0.16", "33 -0.15", "4 -0.62", "43 0.15", "5 -0.84", "55 0.36", "56 0.4", "6 -0.9", "60 0.15", "61 0.15", "62 0.15", "7 -0.62", "8 -0.6", "9 -0.62" } }, { 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 { 72, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 8 donor", "4 4 7 8 25 cation", "5 10 11 12 13 14 rings", "6 3 15 16 17 18 19 rings", "6 4 7 15 17 20 25 rings", "6 5 6 23 24 26 27 rings", "6 9 28 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 40 } } }