PC-Compounds ::= { { id { id cid 55942921 }, 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 }, element { o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 19, 24, 27, 7, 19, 39, 13, 22, 50, 9, 10, 11, 12, 8, 13, 28, 14, 15, 29, 16, 17, 30, 31, 32, 33, 34, 35, 36, 37, 38, 40, 41, 42, 43, 44, 45, 20, 46, 21, 47, 19, 20, 21, 48, 49, 23, 51, 52, 24, 53, 54, 25, 26, 55, 27, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 13, below 28, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 12799, 10, -4 }, { -9426, 10, -4 }, { 66241, 10, -4 }, { -2184, 10, -4 }, { 31541, 10, -4 }, { -65841, 10, -4 }, { 11716, 10, -4 }, { 18798, 10, -4 }, { -51844, 10, -4 }, { 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10, -4 }, { 10974, 10, -4 }, { -2429, 10, -4 }, { -2032, 10, -4 }, { -15732, 10, -4 }, { -258, 10, -4 }, { 11043, 10, -4 }, { -11774, 10, -4 }, { -9011, 10, -4 }, { 8368, 10, -4 }, { -26234, 10, -4 }, { -20993, 10, -4 }, { 5537, 10, -4 }, { -4021, 10, -4 }, { 3807, 10, -4 }, { 5962, 10, -4 }, { 757, 10, -3 }, { -1987, 10, -4 }, { 20709, 10, -4 }, { 14684, 10, -4 }, { 3401, 10, -4 }, { -9828, 10, -4 }, { -1529, 10, -3 }, { -5008, 10, -4 }, { 1727, 10, -4 }, { -14523, 10, -4 }, { 18018, 10, -4 }, { 15954, 10, -4 }, { 9497, 10, -4 }, { -746, 10, -3 }, { -2147, 10, -3 }, { -1361, 10, -3 }, { -18957, 10, -4 }, { -2819, 10, -4 }, { -10288, 10, -4 }, { -9985, 10, -4 }, { -22635, 10, -4 }, { -35519, 10, -4 }, { -28638, 10, -4 }, { -30374, 10, -4 }, { -13991, 10, -4 }, { -23071, 10, -4 }, { 8552, 10, -4 }, { -8491, 10, -4 }, { 12057, 10, -4 }, { -4748, 10, -4 }, { 6158, 10, -4 }, { 24867, 10, -4 }, { 28863, 10, -4 }, { 10936, 10, -4 }, { 22477, 10, -4 }, { -14921, 10, -4 }, { -25449, 10, -4 }, { -4238, 10, -4 } }, z { { -8861, 10, -4 }, { 18914, 10, -4 }, { 584, 10, -4 }, { 5641, 10, -4 }, { 4508, 10, -4 }, { -7283, 10, -4 }, { 9382, 10, -4 }, { 8801, 10, -4 }, { -2608, 10, -4 }, { -8178, 10, -4 }, { 2453, 10, -4 }, { -21409, 10, -4 }, { 499, 10, -4 }, { 17902, 10, -4 }, { -5571, 10, -4 }, { 9859, 10, -4 }, { -10697, 10, -4 }, { 6145, 10, -4 }, { 10805, 10, -4 }, { 14234, 10, -4 }, { -6321, 10, -4 }, { -202, 10, -3 }, { -13455, 10, -4 }, { -8993, 10, -4 }, { -12632, 10, -4 }, { -4786, 10, -4 }, { 3087, 10, -4 }, { 19687, 10, -4 }, { 12236, 10, -4 }, { -14977, 10, -4 }, { 158, 10, -3 }, { -11887, 10, -4 }, { 12489, 10, -4 }, { 3424, 10, -4 }, { -1123, 10, -4 }, { -21686, 10, -4 }, { -29205, 10, -4 }, { -24132, 10, -4 }, { -839, 10, -4 }, { 28235, 10, -4 }, { 17824, 10, -4 }, { 14712, 10, -4 }, { -5899, 10, -4 }, { -12278, 10, -4 }, { -967, 10, -3 }, { 16362, 10, -4 }, { -20495, 10, -4 }, { 23996, 10, -4 }, { -13079, 10, -4 }, { 12591, 10, -4 }, { 5669, 10, -4 }, { -5841, 10, -4 }, { -21232, 10, -4 }, { -18038, 10, -4 }, { -20003, 10, -4 }, { -4855, 10, -4 }, { 10577, 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 "03559F0900000001" }, { 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 { 594074, 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 { 45671, 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 11386364838248133309", "106641 1 8862936187348106029", "10693767 8 18342173328750687350", "10763959 59 16732988656327831276", "11135926 11 18260554398692891547", "11719270 70 18409164398856275490", "11991303 11 17459199619411608482", "12166972 35 18341897419503160897", "12236239 1 18131074813893630832", "12516196 113 12031792456791623288", "12539765 74 14996282487718415810", "13533116 47 18201443576105803840", "1361 2 18201166447562715654", "13673619 4 15410891855869750059", "13685833 64 13110965322740341590", "13692114 37 18271517706348365930", "13782708 43 14764347150275349765", "13914758 101 18409168779506548421", "13968360 50 18114178618952794682", "14150023 79 16950278486215373106", "14251764 18 8142080957882309505", "15183329 4 18201728357600495764", "15461852 350 14562532916816495379", "15840311 113 11097861787413060070", "16992787 43 11599711910139478346", "17093844 174 13398637143813834531", "18335252 114 18187077377560440693", "18681886 176 17775277279077095627", "190975 80 13039181507208785772", "21033648 29 15936693782718835124", "21130935 74 12103579571291593637", "21267235 1 17632295696839034027", "21344244 246 18337957775658784306", "21521239 73 18343023285550911718", "23035841 295 17418378012894392573", "23559900 14 16414903280076388705", "23576562 1 17387150851921149590", "249057 25 17917444132744530024", "25147074 1 18269839705421764561", "3004659 81 18272081687172254059", "335352 9 18260555520401833886", "3633792 109 18339923715159205973", "4098825 35 18187641346064442157", "504579 68 18342452617762721157", "5283156 175 17989210334783489969", "59682541 35 14620788298314761718", "59755656 215 17967532359235219554", "59755656 520 18334009532123641575", "9962374 69 13901606568633607493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52808, 10, -2 }, { 2221, 10, -2 }, { 192, 10, -2 }, { 158, 10, -2 }, { 425, 10, -2 }, { 59, 10, -2 }, { -1, 10, -2 }, { 138, 10, -2 }, { -91, 10, -1 }, { -213, 10, -2 }, { 28, 10, -2 }, { 119, 10, -2 }, { 17, 10, -2 }, { -82, 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 { 1093314, 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 { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 98, 78, 111, 79, 52, 63, 24, 97, 114, 85, 149, 140, 47, 40, 105, 83, 33, 89, 28, 152, 66, 138, 141, 77, 112, 92, 13, 117, 68, 16, 104, 80, 134, 95, 158, 130, 6, 133, 43, 121, 135, 129, 54, 145, 131, 132, 30, 139, 29, 86, 119, 154, 146, 126, 34, 67, 107, 123, 115, 150, 49, 65, 116, 151, 137, 14, 36, 90, 70, 56, 64, 10, 35, 157, 160, 22, 20, 122, 159, 88, 21, 75, 53, 106, 27, 38, 4, 127, 101, 62, 102, 45, 57, 44, 103, 42, 8, 3, 142, 87, 100, 41, 7, 82, 60, 156, 143, 161, 59, 31, 48, 74, 26, 76, 91, 12, 23, 125, 124, 39, 148, 81, 113, 61, 71, 155, 162, 15, 37, 18, 72, 153, 144, 58, 147, 128, 11, 32, 50, 96, 120, 46, 55, 109, 110, 51, 84, 17, 94, 73, 69, 2, 9, 25, 118, 108, 19, 5, 93, 99 } } } } }, 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 -0.57", "13 0.57", "16 -0.15", "17 -0.15", "18 0.09", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.3", "23 0.18", "24 -0.04", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.28", "39 0.37", "4 -0.73", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.37", "55 0.15", "56 0.15", "57 0.15", "6 0.14", "7 0.36", "9 -0.14" } }, { 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 { 1, 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 4 donor", "1 5 donor", "3 8 14 15 hydrophobe", "4 6 10 11 12 hydrophobe", "5 3 24 25 26 27 rings", "6 9 16 17 18 20 21 rings" } } }, count { heavy-atom 27, 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 4 } } }