PC-Compounds ::= { { id { id cid 70731394 }, 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 }, element { cl, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 17, 20, 7, 17, 40, 14, 15, 18, 19, 20, 21, 8, 9, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39, 16, 41, 42, 19, 43, 44, 17, 45, 46, 20, 47, 48, 49, 50, 22, 23, 24, 25, 51, 26, 52, 26, 53, 54 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -57476, 10, -4 }, { 31414, 10, -4 }, { -37792, 10, -4 }, { 39704, 10, -4 }, { -8104, 10, -4 }, { -3541, 10, -3 }, { 53633, 10, -4 }, { 60832, 10, -4 }, { 59781, 10, -4 }, { 66254, 10, -4 }, { 75038, 10, -4 }, { 80291, 10, -4 }, { 81102, 10, -4 }, { 4831, 10, -4 }, { -13097, 10, -4 }, { 16014, 10, -4 }, { 29681, 10, -4 }, { -17813, 10, -4 }, { -25503, 10, -4 }, { -3122, 10, -3 }, { -49014, 10, -4 }, { -59789, 10, -4 }, { -51252, 10, -4 }, { -728, 10, -2 }, { -64265, 10, -4 }, { -7504, 10, -3 }, { 53808, 10, -4 }, { 69064, 10, -4 }, { 53935, 10, -4 }, { 5604, 10, -3 }, { 56089, 10, -4 }, { 59372, 10, -4 }, { 66924, 10, -4 }, { 79161, 10, -4 }, { 78076, 10, -4 }, { 86873, 10, -4 }, { 84395, 10, -4 }, { 76392, 10, -4 }, { 91691, 10, -4 }, { 37375, 10, -4 }, { 697, 10, -3 }, { 4891, 10, -4 }, { -5822, 10, -4 }, { -1551, 10, -3 }, { 14598, 10, -4 }, { 16198, 10, -4 }, { -19467, 10, -4 }, { -14242, 10, -4 }, { -30241, 10, -4 }, { -22555, 10, -4 }, { -4304, 10, -3 }, { -81308, 10, -4 }, { -66012, 10, -4 }, { -85172, 10, -4 } }, y { { 18996, 10, -4 }, { 19784, 10, -4 }, { 15967, 10, -4 }, { -144, 10, -3 }, { 6264, 10, -4 }, { -58, 10, -3 }, { 1806, 10, -4 }, { -10088, 10, -4 }, { 737, 10, -3 }, { -20476, 10, -4 }, { 7688, 10, -4 }, { -17103, 10, -4 }, { -5425, 10, -4 }, { 12381, 10, -4 }, { -1142, 10, -4 }, { 2099, 10, -4 }, { 8029, 10, -4 }, { 16551, 10, -4 }, { -8801, 10, -4 }, { 10484, 10, -4 }, { -5421, 10, -4 }, { 2707, 10, -4 }, { -18523, 10, -4 }, { -2265, 10, -4 }, { -23496, 10, -4 }, { -15367, 10, -4 }, { 9873, 10, -4 }, { -637, 10, -3 }, { -15096, 10, -4 }, { 1852, 10, -4 }, { 17633, 10, -4 }, { -22064, 10, -4 }, { -30052, 10, -4 }, { 10502, 10, -4 }, { 15544, 10, -4 }, { -15134, 10, -4 }, { -2597, 10, -3 }, { -8298, 10, -4 }, { -3678, 10, -4 }, { -10787, 10, -4 }, { 20423, 10, -4 }, { 17065, 10, -4 }, { -8418, 10, -4 }, { 5595, 10, -4 }, { -6291, 10, -4 }, { -1951, 10, -4 }, { 23773, 10, -4 }, { 22046, 10, -4 }, { -13288, 10, -4 }, { -16888, 10, -4 }, { -25011, 10, -4 }, { 394, 10, -3 }, { -33688, 10, -4 }, { -19238, 10, -4 } }, z { { -8224, 10, -4 }, { -7596, 10, -4 }, { 16436, 10, -4 }, { -322, 10, -3 }, { 173, 10, -4 }, { -27, 10, -4 }, { -553, 10, -3 }, { -11963, 10, -4 }, { 7351, 10, -4 }, { -2157, 10, -4 }, { 7646, 10, -4 }, { 2847, 10, -4 }, { 1262, 10, -3 }, { -289, 10, -3 }, { -11372, 10, -4 }, { -1544, 10, -4 }, { -4489, 10, -4 }, { 3814, 10, -4 }, { -708, 10, -3 }, { 7544, 10, -4 }, { 565, 10, -4 }, { -2954, 10, -4 }, { 4796, 10, -4 }, { -2242, 10, -4 }, { 5507, 10, -4 }, { 1989, 10, -4 }, { -12986, 10, -4 }, { -182, 10, -2 }, { -18892, 10, -4 }, { 16079, 10, -4 }, { 8664, 10, -4 }, { 6221, 10, -4 }, { -7479, 10, -4 }, { -2109, 10, -4 }, { 14683, 10, -4 }, { -5708, 10, -4 }, { 7841, 10, -4 }, { 22104, 10, -4 }, { 14906, 10, -4 }, { 14, 10, -4 }, { 4285, 10, -4 }, { -12822, 10, -4 }, { -15113, 10, -4 }, { -19704, 10, -4 }, { -8444, 10, -4 }, { 8654, 10, -4 }, { -4281, 10, -4 }, { 12613, 10, -4 }, { -15893, 10, -4 }, { -273, 10, -4 }, { 7711, 10, -4 }, { -4944, 10, -4 }, { 883, 10, -3 }, { 2551, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437468200000001" }, { 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 { 741637, 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 { 35522, 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 17561362903069655212", "10299344 5 17603303752151167574", "106641 1 13470406695542911269", "11135926 11 18334010567616746727", "11315181 36 18341617023000584857", "11719270 70 18342459236086064494", "11991303 11 13840274718607927664", "12166972 35 18186806919533709325", "12236239 1 18408326600638369725", "13073987 5 17418101966492742920", "13668630 136 18113899364399770370", "13685833 64 18410011040210376462", "13885169 127 18333729096401987205", "13914758 101 18040997315203668949", "14251757 52 11167941360222321878", "14251764 18 14117796920788380770", "14849402 71 13470395712605278010", "15183329 4 13623526849142581780", "15188451 53 18410575085217155344", "15419008 91 18263342790061612076", "15690457 1 18410289237478622474", "15716309 27 18201999936793104126", "1577012 14 18338813268155005868", "16994733 274 12535357778834335167", "17093844 174 17561367271436627921", "2026 5 18408040715147678987", "20281389 69 10952057736222318550", "21130935 74 18272092639608222018", "21267235 1 18413114969439870077", "21315763 28 18261110802968252349", "21424621 283 11455897957261046068", "21792934 111 18060698403568979257", "21792961 116 18409727353921620333", "22224240 67 15626223528757474876", "23198884 109 16443065019721915797", "23522609 53 17972916650861632444", "23559900 14 18338795749436735489", "23569943 247 17974571295866017378", "249057 25 18337687372242534597", "3004659 81 18113619010034945069", "3383291 50 18341898519231170403", "445580 37 11097849679393694935", "504579 68 13045942396171745186", "5080951 261 15697702771569774117", "5104073 3 17560253400741625218", "559249 180 18408041806189613095", "5758199 1 13326855534713703668", "59682541 35 16630526271615859431", "59682541 52 13406787814778178792", "6438161 24 18186799188882161046", "6441014 3 17046277697510914126", "9953998 17 14549018793360456783" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51026, 10, -2 }, { 2789, 10, -2 }, { 209, 10, -2 }, { 105, 10, -2 }, { 2442, 10, -2 }, { 42, 10, -2 }, { -8, 10, -2 }, { 1238, 10, -2 }, { -405, 10, -2 }, { -142, 10, -2 }, { -14, 10, -2 }, { 52, 10, -2 }, { -12, 10, -2 }, { 69, 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 { 1045535, 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 { 2905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 161, 164, 84, 68, 49, 113, 73, 155, 209, 97, 122, 138, 20, 37, 75, 55, 118, 57, 74, 165, 151, 145, 91, 152, 88, 7, 21, 204, 82, 180, 144, 89, 12, 25, 200, 206, 203, 16, 6, 94, 86, 179, 112, 168, 128, 139, 39, 67, 23, 176, 70, 101, 56, 46, 33, 27, 121, 24, 2, 192, 195, 133, 212, 8, 193, 48, 184, 92, 181, 160, 171, 80, 141, 178, 58, 199, 50, 15, 187, 77, 11, 196, 146, 148, 5, 130, 90, 22, 9, 156, 60, 102, 54, 108, 172, 85, 140, 153, 201, 111, 18, 3, 36, 124, 126, 169, 150, 120, 40, 62, 10, 17, 208, 157, 143, 34, 167, 105, 52, 166, 123, 103, 45, 44, 159, 207, 93, 29, 173, 162, 119, 104, 197, 185, 163, 136, 170, 175, 117, 35, 38, 42, 81, 205, 95, 127, 174, 72, 194, 66, 71, 13, 183, 134, 63, 132, 131, 64, 137, 61, 106, 110, 147, 47, 83, 115, 109, 158, 98, 191, 65, 154, 186, 182, 87, 135, 76, 211, 100, 202, 149, 32, 19, 31, 28, 4, 53, 14, 129, 210, 107, 79, 189, 114, 69, 116, 99, 78, 142, 51, 59, 26, 177, 198, 43, 125, 190, 30, 96, 188, 41 } } } } }, 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 { "25", "1 -0.18", "14 0.27", "15 0.27", "16 0.06", "17 0.57", "18 0.33", "19 0.3", "2 -0.57", "20 0.57", "21 0.12", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.73", "40 0.37", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.48", "7 0.3" } }, { 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 { 84, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "6 21 22 23 24 25 26 rings", "6 5 6 15 18 19 20 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 4 } } }