PC-Compounds ::= { { id { id cid 56123171 }, 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 }, element { cl, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 6, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 27, 4, 5, 9, 15, 7, 8, 24, 29, 22, 11, 30, 17, 22, 45, 12, 13, 14, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 18, 17, 19, 40, 41, 20, 42, 21, 43, 21, 44, 46, 23, 25, 26, 25, 27, 47, 28, 48, 28, 49, 50, 51, 52 }, order { single, double, double, single, single, double, double, single, single, double, 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, single, double, single, single, single, double, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -62661, 10, -4 }, { 3541, 10, -3 }, { -37418, 10, -4 }, { 37517, 10, -4 }, { 45051, 10, -4 }, { -4584, 10, -4 }, { -24293, 10, -4 }, { -47944, 10, -4 }, { 20032, 10, -4 }, { 2909, 10, -4 }, { 18591, 10, -4 }, { 24988, 10, -4 }, { 3675, 10, -4 }, { 25679, 10, -4 }, { 33882, 10, -4 }, { 25117, 10, -4 }, { 16669, 10, -4 }, { 4164, 10, -3 }, { 24111, 10, -4 }, { 40634, 10, -4 }, { 31869, 10, -4 }, { -6713, 10, -4 }, { -2051, 10, -3 }, { -35489, 10, -4 }, { -2253, 10, -3 }, { -31449, 10, -4 }, { -46427, 10, -4 }, { -44407, 10, -4 }, { -43348, 10, -4 }, { 13302, 10, -4 }, { 23235, 10, -4 }, { 20734, 10, -4 }, { 35828, 10, -4 }, { 2001, 10, -4 }, { -1577, 10, -4 }, { -1051, 10, -4 }, { 21657, 10, -4 }, { 24229, 10, -4 }, { 36392, 10, -4 }, { 16723, 10, -4 }, { 19881, 10, -4 }, { 48559, 10, -4 }, { 1732, 10, -3 }, { 46672, 10, -4 }, { 18, 10, -3 }, { 31084, 10, -4 }, { -14058, 10, -4 }, { -30083, 10, -4 }, { -52821, 10, -4 }, { -44014, 10, -4 }, { -5319, 10, -3 }, { -36168, 10, -4 } }, y { { -123, 10, -3 }, { 7176, 10, -4 }, { 7101, 10, -4 }, { 3002, 10, -4 }, { 15798, 10, -4 }, { -12808, 10, -4 }, { 8666, 10, -4 }, { 54, 10, -4 }, { 14123, 10, -4 }, { -13807, 10, -4 }, { 2895, 10, -3 }, { 34248, 10, -4 }, { 32309, 10, -4 }, { 34618, 10, -4 }, { -7362, 10, -4 }, { -17629, 10, -4 }, { -16773, 10, -4 }, { -8456, 10, -4 }, { -28991, 10, -4 }, { -19817, 10, -4 }, { -30083, 10, -4 }, { -12045, 10, -4 }, { -9301, 10, -4 }, { -619, 10, -4 }, { -3179, 10, -4 }, { -1286, 10, -3 }, { -4179, 10, -4 }, { -10299, 10, -4 }, { 23392, 10, -4 }, { 9395, 10, -4 }, { 45022, 10, -4 }, { 29362, 10, -4 }, { 32778, 10, -4 }, { 43128, 10, -4 }, { 27799, 10, -4 }, { 28478, 10, -4 }, { 44531, 10, -4 }, { 28299, 10, -4 }, { 3622, 10, -3 }, { -26608, 10, -4 }, { -10015, 10, -4 }, { -653, 10, -4 }, { -37068, 10, -4 }, { -20671, 10, -4 }, { -13911, 10, -4 }, { -38928, 10, -4 }, { -2, 10, -3 }, { -17679, 10, -4 }, { -13147, 10, -4 }, { 29, 10, -1 }, { 22958, 10, -4 }, { 28251, 10, -4 } }, z { { -817, 10, -4 }, { 533, 10, -3 }, { -19235, 10, -4 }, { 1906, 10, -3 }, { -1233, 10, -4 }, { 30082, 10, -4 }, { -25303, 10, -4 }, { -26371, 10, -4 }, { 3799, 10, -4 }, { 8155, 10, -4 }, { 3947, 10, -4 }, { 16789, 10, -4 }, { 3622, 10, -4 }, { -8362, 10, -4 }, { -461, 10, -3 }, { -11, 10, -2 }, { 11189, 10, -4 }, { -1615, 10, -3 }, { -913, 10, -3 }, { -24182, 10, -4 }, { -20671, 10, -4 }, { 1801, 10, -3 }, { 13234, 10, -4 }, { -3617, 10, -4 }, { 864, 10, -4 }, { 21123, 10, -4 }, { 4273, 10, -4 }, { 16643, 10, -4 }, { -15338, 10, -4 }, { -2386, 10, -4 }, { 178, 10, -2 }, { 25634, 10, -4 }, { 1713, 10, -3 }, { 3987, 10, -4 }, { 12123, 10, -4 }, { -5499, 10, -4 }, { -10802, 10, -4 }, { -17199, 10, -4 }, { -6918, 10, -4 }, { 16096, 10, -4 }, { 19049, 10, -4 }, { -19171, 10, -4 }, { -6525, 10, -4 }, { -33169, 10, -4 }, { -1619, 10, -4 }, { -26926, 10, -4 }, { -5135, 10, -4 }, { 30768, 10, -4 }, { 22911, 10, -4 }, { -24694, 10, -4 }, { -10717, 10, -4 }, { -8696, 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 "03585F2300000001" }, { 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 { 679859, 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 { 50783, 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 { "10670039 82 16516264936836299183", "11135609 149 18128534860672085718", "11595378 159 15213285448746167621", "13402501 40 18187082896640706400", "13692115 46 15186898041626737076", "13726171 33 16371306445085392405", "13899415 180 18055925299091570526", "13947920 24 17461759252900629030", "14251757 17 18334011675079837001", "14289585 56 17843703074797942550", "14347329 18 17095536066735012438", "14537116 161 18048864209880454781", "14739800 52 16299526052985019006", "15210252 30 17895774893518091604", "15806764 133 18335152963917525187", "17357779 13 18269570364075603122", "17818456 19 16986335788947806057", "17921350 177 18188485917044320752", "1813 80 17559413365389506374", "20511986 3 16630528453053161873", "20600515 1 15944241663428400907", "21033648 144 18122057877979775992", "21860390 5 18341058492430997260", "221357 26 18337115575093397903", "23536364 44 18045797692907971390", "23559900 14 17822589303560319109", "238 59 18270112547672419572", "3052486 1 16660638565994288725", "341906 21 16877665668727627151", "46194498 28 18411142475876590991", "5081480 168 18270415892232341501", "508706 21 17750229369568279683", "574716 61 17775283884974219087", "59025328 239 17701245937424800142", "5969126 39 17912093755330815966", "6823239 73 17604157015950155685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56707, 10, -2 }, { 1156, 10, -2 }, { 386, 10, -2 }, { 269, 10, -2 }, { 1047, 10, -2 }, { 304, 10, -2 }, { 29, 10, -2 }, { -123, 10, -2 }, { 432, 10, -2 }, { -532, 10, -2 }, { 48, 10, -2 }, { 134, 10, -2 }, { -81, 10, -2 }, { 365, 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 { 1157239, 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 { 3306, 10, -1 } } } } }, 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, 81, 122, 125, 82, 67, 55, 142, 28, 76, 137, 79, 118, 75, 51, 25, 88, 116, 108, 101, 21, 146, 72, 117, 89, 95, 97, 130, 133, 139, 115, 134, 78, 107, 27, 98, 87, 31, 144, 62, 44, 10, 127, 123, 131, 135, 136, 114, 147, 17, 52, 84, 7, 42, 39, 129, 145, 34, 53, 103, 41, 13, 85, 40, 30, 38, 141, 111, 110, 71, 74, 22, 54, 124, 105, 112, 61, 90, 56, 119, 138, 57, 36, 9, 92, 100, 77, 73, 65, 37, 35, 83, 5, 26, 128, 12, 48, 140, 99, 6, 106, 63, 49, 43, 91, 4, 102, 14, 2, 132, 143, 24, 113, 96, 32, 69, 70, 29, 60, 148, 66, 94, 8, 46, 64, 16, 50, 18, 93, 45, 109, 23, 80, 86, 121, 20, 126, 19, 120, 11, 59, 47, 104, 3, 15, 68, 33, 58 } } } } }, 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 -0.18", "10 -0.73", "11 0.36", "15 -0.01", "16 -0.14", "17 0.44", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 0.11", "3 1.2", "30 0.42", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.91" } }, { 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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 11 12 13 14 hydrophobe", "6 15 16 18 19 20 21 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 2 } } }