PC-Compounds ::= { { id { id cid 46700789 }, 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 }, element { f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 32, 32, 33 }, aid2 { 30, 31, 9, 20, 14, 12, 13, 14, 14, 17, 48, 20, 32, 25, 33, 10, 11, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 18, 19, 43, 17, 44, 45, 46, 47, 21, 23, 22, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 53, 30, 54, 31, 55, 30, 56, 31, 57, 33, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 53898, 10, -4 }, { 48071, 10, -4 }, { -49145, 10, -4 }, { -2701, 10, -4 }, { -18203, 10, -4 }, { 476, 10, -3 }, { -62075, 10, -4 }, { -76372, 10, -4 }, { -42394, 10, -4 }, { -30548, 10, -4 }, { -37589, 10, -4 }, { -2212, 10, -3 }, { -29305, 10, -4 }, { -5211, 10, -4 }, { 27179, 10, -4 }, { 26389, 10, -4 }, { 18599, 10, -4 }, { 34382, 10, -4 }, { 32818, 10, -4 }, { -593, 10, -2 }, { 3086, 10, -3 }, { 28739, 10, -4 }, { 44496, 10, -4 }, { 4205, 10, -3 }, { -66324, 10, -4 }, { 37454, 10, -4 }, { 33888, 10, -4 }, { 51091, 10, -4 }, { 47199, 10, -4 }, { 47569, 10, -4 }, { 43118, 10, -4 }, { -72124, 10, -4 }, { -79147, 10, -4 }, { -49082, 10, -4 }, { -24288, 10, -4 }, { -34018, 10, -4 }, { -46174, 10, -4 }, { -31622, 10, -4 }, { -27975, 10, -4 }, { -13677, 10, -4 }, { -25636, 10, -4 }, { -35488, 10, -4 }, { 16745, 10, -4 }, { 21395, 10, -4 }, { 36267, 10, -4 }, { 18984, 10, -4 }, { 22925, 10, -4 }, { 2806, 10, -4 }, { 22928, 10, -4 }, { 21476, 10, -4 }, { 47753, 10, -4 }, { 45634, 10, -4 }, { -64127, 10, -4 }, { 34697, 10, -4 }, { 30697, 10, -4 }, { 59004, 10, -4 }, { 54418, 10, -4 }, { -74357, 10, -4 }, { -8722, 10, -3 } }, y { { -39043, 10, -4 }, { 51816, 10, -4 }, { 10206, 10, -4 }, { -6619, 10, -4 }, { -10349, 10, -4 }, { -15193, 10, -4 }, { -6618, 10, -4 }, { 12854, 10, -4 }, { -272, 10, -4 }, { -5121, 10, -4 }, { 497, 10, -3 }, { -15376, 10, -4 }, { -5532, 10, -4 }, { -10439, 10, -4 }, { 247, 10, -4 }, { -3164, 10, -4 }, { -15954, 10, -4 }, { -1034, 10, -3 }, { 14168, 10, -4 }, { 6524, 10, -4 }, { -1237, 10, -3 }, { 21244, 10, -4 }, { -18008, 10, -4 }, { 19812, 10, -4 }, { 16088, 10, -4 }, { -22063, 10, -4 }, { 33963, 10, -4 }, { -27701, 10, -4 }, { 32531, 10, -4 }, { -29729, 10, -4 }, { 39606, 10, -4 }, { -9851, 10, -4 }, { -287, 10, -4 }, { -8692, 10, -4 }, { 3473, 10, -4 }, { -9435, 10, -4 }, { 7968, 10, -4 }, { 14064, 10, -4 }, { -24492, 10, -4 }, { -18195, 10, -4 }, { -1373, 10, -4 }, { -1424, 10, -3 }, { 491, 10, -4 }, { 5163, 10, -4 }, { -3992, 10, -4 }, { -17815, 10, -4 }, { -24719, 10, -4 }, { -18216, 10, -4 }, { -6583, 10, -4 }, { 17064, 10, -4 }, { -16631, 10, -4 }, { 1459, 10, -3 }, { 26661, 10, -4 }, { -23665, 10, -4 }, { 39485, 10, -4 }, { -33639, 10, -4 }, { 36916, 10, -4 }, { -20409, 10, -4 }, { -2894, 10, -4 } }, z { { 27219, 10, -4 }, { 675, 10, -3 }, { -1245, 10, -4 }, { -37468, 10, -4 }, { -20599, 10, -4 }, { -17554, 10, -4 }, { 8312, 10, -4 }, { 22562, 10, -4 }, { -8097, 10, -4 }, { 235, 10, -4 }, { -21604, 10, -4 }, { -7325, 10, -4 }, { -28892, 10, -4 }, { -25987, 10, -4 }, { -3396, 10, -4 }, { -18522, 10, -4 }, { -21676, 10, -4 }, { 4855, 10, -4 }, { -659, 10, -4 }, { 7183, 10, -4 }, { 18198, 10, -4 }, { 1065, 10, -3 }, { -932, 10, -4 }, { -9462, 10, -4 }, { 14183, 10, -4 }, { 25755, 10, -4 }, { 13153, 10, -4 }, { 6625, 10, -4 }, { -696, 10, -3 }, { 19968, 10, -4 }, { 4347, 10, -4 }, { 16692, 10, -4 }, { 23691, 10, -4 }, { -10347, 10, -4 }, { 2983, 10, -4 }, { 9695, 10, -4 }, { -27732, 10, -4 }, { -20103, 10, -4 }, { -9034, 10, -4 }, { -1067, 10, -4 }, { -38327, 10, -4 }, { -31382, 10, -4 }, { 9, 10, -3 }, { -23681, 10, -4 }, { -23172, 10, -4 }, { -32469, 10, -4 }, { -16777, 10, -4 }, { -8125, 10, -4 }, { 22842, 10, -4 }, { 17559, 10, -4 }, { -1118, 10, -3 }, { -18265, 10, -4 }, { 13305, 10, -4 }, { 36136, 10, -4 }, { 21942, 10, -4 }, { 2144, 10, -4 }, { -13786, 10, -4 }, { 17603, 10, -4 }, { 30422, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C898F500000001" }, { 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 { 84414, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35523, 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 { "10190108 129 18187648029292478964", "11399510 152 18040150708778511609", "11505856 67 17272281629356267487", "11578080 2 18042134317959453914", "1200032 147 18129110072751725636", "12342043 65 17386279875044601454", "12422481 6 18059853905671511933", "12522641 24 18261116232002223731", "12616971 3 18201711839119371391", "12633257 1 18341036446079504982", "13383661 66 17244139311374485186", "13512321 179 17489582377509175824", "13726171 33 17701546339968969264", "13782708 43 17458622268627723539", "14251740 57 16370732508658290031", "14251764 75 17844815969560194865", "14400156 147 15794797194443461338", "14950920 106 18334009459150693799", "15475509 35 17749111050057545194", "16992779 147 18337954614161856776", "16992828 155 12669254329053243203", "19053607 189 17275114882011347977", "20715895 44 15195273210104848698", "21585480 29 17824832380459645043", "21796203 349 18190159228045977402", "21987483 16 18189621717284103267", "249057 25 17845633929180937407", "397830 11 18129121034225735175", "42626532 9 17532356574863824076", "4408954 64 17831304904353110578", "44880568 143 11743847915963516027", "5104073 3 18341327881512642575", "563151 74 18261673782796300552", "57634706 229 17685775032071909380", "57724786 102 18272368702329735852", "6703917 75 17610345218775483060", "9849439 229 16988552541796667551" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63291, 10, -2 }, { 1968, 10, -2 }, { 446, 10, -2 }, { 333, 10, -2 }, { 4028, 10, -2 }, { 43, 10, -1 }, { 132, 10, -2 }, { 359, 10, -2 }, { -1676, 10, -2 }, { -1297, 10, -2 }, { -274, 10, -2 }, { 165, 10, -2 }, { -212, 10, -2 }, { -335, 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 { 135345, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 78, 39, 132, 103, 15, 106, 117, 79, 83, 109, 138, 29, 123, 70, 53, 16, 85, 33, 96, 18, 108, 17, 52, 56, 81, 58, 89, 13, 142, 80, 130, 67, 41, 32, 57, 71, 94, 144, 84, 59, 19, 40, 136, 129, 69, 5, 91, 36, 98, 145, 133, 125, 134, 113, 104, 34, 75, 24, 44, 99, 22, 64, 146, 49, 27, 126, 60, 66, 90, 107, 147, 100, 8, 54, 65, 43, 31, 21, 46, 93, 68, 63, 101, 48, 128, 97, 42, 135, 139, 118, 148, 14, 73, 62, 7, 121, 120, 127, 6, 149, 116, 115, 137, 86, 26, 47, 77, 55, 61, 112, 92, 140, 35, 10, 72, 25, 3, 122, 76, 88, 124, 74, 9, 119, 4, 95, 11, 141, 51, 30, 37, 82, 28, 105, 38, 45, 87, 20, 131, 12, 23, 114, 111, 50, 110, 102, 2 } } } } }, 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 { "42", "1 -0.19", "12 0.3", "13 0.3", "14 0.69", "15 0.29", "17 0.3", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.39", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 0.19", "32 0.16", "33 0.16", "4 -0.57", "48 0.37", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.62", "8 -0.62", "9 0.28" } }, { 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 { 102, 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 { "7", "1 4 acceptor", "1 6 donor", "1 8 acceptor", "6 18 21 23 26 28 30 rings", "6 19 22 24 27 29 31 rings", "6 5 9 10 11 12 13 rings", "6 7 8 20 25 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 2 } } }