PC-Compounds ::= { { id { id cid 71551141 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 6, 11, 28, 9, 10, 31, 12, 41, 42, 20, 21, 43, 7, 8, 9, 10, 14, 12, 26, 27, 15, 13, 29, 30, 32, 33, 16, 34, 35, 17, 36, 19, 37, 18, 20, 19, 38, 21, 22, 39, 40, 23, 24, 44, 25, 45, 25, 46, 47 }, order { double, single, single, single, single, single, single, single, single, 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, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 9, 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 }, conformers { { x { { -13577, 10, -4 }, { -10687, 10, -4 }, { -1795, 10, -3 }, { -56563, 10, -4 }, { 41784, 10, -4 }, { -21889, 10, -4 }, { -25075, 10, -4 }, { -34051, 10, -4 }, { -17234, 10, -4 }, { -22539, 10, -4 }, { 1341, 10, -4 }, { -44991, 10, -4 }, { 12976, 10, -4 }, { -29789, 10, -4 }, { -24521, 10, -4 }, { 25452, 10, -4 }, { -31884, 10, -4 }, { 34257, 10, -4 }, { -29271, 10, -4 }, { 30344, 10, -4 }, { 44416, 10, -4 }, { 34561, 10, -4 }, { 54904, 10, -4 }, { 44991, 10, -4 }, { 54996, 10, -4 }, { -31151, 10, -4 }, { -3797, 10, -3 }, { -8944, 10, -4 }, { 4586, 10, -4 }, { -91, 10, -4 }, { -15484, 10, -4 }, { -41589, 10, -4 }, { -48341, 10, -4 }, { 15123, 10, -4 }, { 10266, 10, -4 }, { -31812, 10, -4 }, { -22507, 10, -4 }, { -35577, 10, -4 }, { -30978, 10, -4 }, { 26723, 10, -4 }, { -53881, 10, -4 }, { -63609, 10, -4 }, { 47478, 10, -4 }, { 26845, 10, -4 }, { 62697, 10, -4 }, { 45277, 10, -4 }, { 63004, 10, -4 } }, y { { -25353, 10, -4 }, { -7723, 10, -4 }, { -3947, 10, -4 }, { -22725, 10, -4 }, { 17885, 10, -4 }, { -7196, 10, -4 }, { 6859, 10, -4 }, { -14516, 10, -4 }, { -13772, 10, -4 }, { 8139, 10, -4 }, { -2165, 10, -4 }, { -15879, 10, -4 }, { -2267, 10, -4 }, { 17652, 10, -4 }, { 19945, 10, -4 }, { 3673, 10, -4 }, { 29729, 10, -4 }, { -267, 10, -3 }, { 30864, 10, -4 }, { 16295, 10, -4 }, { 6461, 10, -4 }, { -15341, 10, -4 }, { 3542, 10, -4 }, { -184, 10, -2 }, { -9088, 10, -4 }, { -24576, 10, -4 }, { -9273, 10, -4 }, { -17355, 10, -4 }, { -781, 10, -3 }, { 8256, 10, -4 }, { -5345, 10, -4 }, { -21638, 10, -4 }, { -6095, 10, -4 }, { -12529, 10, -4 }, { 3385, 10, -4 }, { 1685, 10, -3 }, { 20788, 10, -4 }, { 38364, 10, -4 }, { 40356, 10, -4 }, { 24297, 10, -4 }, { -32072, 10, -4 }, { -24003, 10, -4 }, { 26234, 10, -4 }, { -22719, 10, -4 }, { 10784, 10, -4 }, { -28159, 10, -4 }, { -11676, 10, -4 } }, z { { -9145, 10, -4 }, { 14782, 10, -4 }, { -17727, 10, -4 }, { 6124, 10, -4 }, { 7748, 10, -4 }, { 5426, 10, -4 }, { 1045, 10, -4 }, { 11021, 10, -4 }, { -777, 10, -3 }, { -12605, 10, -4 }, { 8766, 10, -4 }, { 486, 10, -4 }, { 18684, 10, -4 }, { 8312, 10, -4 }, { -19482, 10, -4 }, { 12644, 10, -4 }, { 1579, 10, -4 }, { 3439, 10, -4 }, { -12197, 10, -4 }, { 15099, 10, -4 }, { 53, 10, -3 }, { -2715, 10, -4 }, { -8263, 10, -4 }, { -11532, 10, -4 }, { -14249, 10, -4 }, { 14371, 10, -4 }, { 19842, 10, -4 }, { 17644, 10, -4 }, { -41, 10, -4 }, { 568, 10, -3 }, { -27453, 10, -4 }, { -8174, 10, -4 }, { -3087, 10, -4 }, { 21933, 10, -4 }, { 27697, 10, -4 }, { 18935, 10, -4 }, { -30098, 10, -4 }, { 705, 10, -3 }, { -17205, 10, -4 }, { 21404, 10, -4 }, { 9178, 10, -4 }, { -1127, 10, -4 }, { 763, 10, -3 }, { -704, 10, -4 }, { -10384, 10, -4 }, { -16308, 10, -4 }, { -2113, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443C8A500000001" }, { 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 { 535934, 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 { 61077, 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 { "10498660 4 17749379348037454124", "10670039 82 17530969073115189180", "10764073 3 17416990412314895139", "11578080 2 17983598324846697043", "12173636 292 18040985207759147611", "12788726 201 17967523593539460339", "13224815 77 14707208799397000384", "13617811 41 18114464569253532263", "13944108 23 16605185470422374332", "14251757 17 18200597995228036930", "14713325 29 18269563754010190897", "14910302 57 18201152256093567738", "14955137 171 18120101834621541971", "15131766 46 16699474554002559321", "15183329 4 16008750187720683402", "15961568 22 17824543213149222692", "16994733 274 13985202407834485255", "21864079 5 16805324358146144756", "221357 26 18341896311632810776", "22393880 68 18412827950420262650", "22907989 373 18336811031979391421", "23503953 91 11887956566350028114", "23557571 272 18261107525528117976", "312423 11 17241031116160271890", "392239 28 11819867097155761116", "4058900 60 17762057636820212641", "4098825 35 18261122825114372766", "46194498 28 18339929328702703836", "469060 322 17022901259447533837", "497634 4 18131082553466747193", "5161694 15 18130217160680517796", "5252454 2 17824258202796845769", "5281201 14 18412267250902974080", "6287921 2 18194963178561702396", "7399639 24 18125428954992361984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 1189, 10, -2 }, { 291, 10, -2 }, { 176, 10, -2 }, { 991, 10, -2 }, { 101, 10, -2 }, { -14, 10, -2 }, { -188, 10, -2 }, { -218, 10, -2 }, { -374, 10, -2 }, { -53, 10, -2 }, { 25, 10, -2 }, { 28, 10, -2 }, { 215, 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 { 1077461, 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 { 2635, 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, 202, 88, 24, 239, 39, 228, 13, 128, 25, 201, 175, 240, 36, 199, 108, 200, 232, 40, 144, 119, 213, 164, 49, 235, 17, 69, 72, 179, 118, 217, 102, 214, 194, 171, 57, 90, 113, 81, 233, 149, 27, 11, 45, 223, 221, 115, 196, 71, 181, 97, 216, 190, 208, 178, 206, 78, 143, 131, 87, 150, 226, 34, 60, 168, 237, 145, 227, 189, 209, 203, 84, 166, 56, 195, 107, 58, 162, 220, 63, 212, 138, 16, 101, 120, 111, 80, 182, 210, 173, 76, 172, 236, 31, 218, 37, 112, 229, 105, 21, 230, 52, 140, 165, 205, 122, 26, 65, 83, 211, 238, 43, 32, 234, 155, 14, 66, 215, 192, 204, 183, 20, 110, 106, 47, 147, 44, 123, 29, 51, 191, 125, 160, 185, 207, 114, 219, 127, 133, 136, 121, 82, 117, 94, 157, 156, 77, 180, 170, 146, 93, 53, 158, 35, 224, 167, 134, 159, 161, 186, 103, 85, 187, 177, 18, 188, 176, 10, 61, 104, 22, 15, 154, 222, 41, 67, 142, 151, 129, 19, 55, 225, 64, 137, 12, 96, 92, 184, 98, 124, 48, 153, 132, 59, 68, 50, 30, 163, 141, 5, 75, 198, 148, 109, 3, 33, 130, 62, 8, 6, 197, 73, 2, 54, 86, 46, 174, 231, 139, 89, 95, 99, 116, 23, 70, 135, 74, 169, 100, 4, 79, 7, 38, 152, 42, 9, 28, 193, 126, 91 } } } } }, 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 0.12", "11 0.27", "12 0.27", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.18", "17 -0.15", "19 -0.15", "2 -0.9", "20 -0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.36", "3 -0.55", "31 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.99", "40 0.15", "41 0.36", "42 0.36", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.03", "6 0.47", "7 -0.14", "9 0.57" } }, { 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 { 64, 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 cation", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 3 6 7 9 10 rings", "5 5 16 18 20 21 rings", "6 18 21 22 23 24 25 rings", "6 7 10 14 15 17 19 rings" } } }, count { heavy-atom 25, 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 } } }