PC-Compounds ::= { { id { id cid 60167860 }, 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, 60 }, element { 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 9, 11, 10, 15, 39, 10, 11, 30, 32, 6, 7, 33, 34, 8, 35, 36, 9, 37, 38, 9, 10, 12, 13, 16, 14, 17, 18, 19, 40, 20, 41, 42, 21, 43, 22, 44, 45, 46, 47, 48, 49, 50, 23, 24, 22, 51, 52, 26, 53, 27, 54, 26, 27, 28, 55, 56, 29, 30, 31, 57, 58, 32, 59, 60 }, order { single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, 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, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 37241, 10, -4 }, { 8008, 10, -4 }, { 19421, 10, -4 }, { -71704, 10, -4 }, { 33433, 10, -4 }, { 25564, 10, -4 }, { 42801, 10, -4 }, { 2537, 10, -3 }, { 34958, 10, -4 }, { 17787, 10, -4 }, { 2911, 10, -3 }, { 3096, 10, -3 }, { 23951, 10, -4 }, { 14226, 10, -4 }, { -366, 10, -4 }, { 3995, 10, -3 }, { 25931, 10, -4 }, { -111, 10, -4 }, { 18419, 10, -4 }, { -12817, 10, -4 }, { 41928, 10, -4 }, { 3492, 10, -3 }, { -14056, 10, -4 }, { -23126, 10, -4 }, { -35918, 10, -4 }, { -25606, 10, -4 }, { -34676, 10, -4 }, { -479, 10, -2 }, { -47481, 10, -4 }, { -6015, 10, -3 }, { -5916, 10, -3 }, { -70906, 10, -4 }, { 26396, 10, -4 }, { 3884, 10, -3 }, { 15584, 10, -4 }, { 30937, 10, -4 }, { 44536, 10, -4 }, { 52333, 10, -4 }, { 5389, 10, -4 }, { 13606, 10, -4 }, { -3312, 10, -4 }, { 4926, 10, -4 }, { 45499, 10, -4 }, { 20587, 10, -4 }, { -1146, 10, -4 }, { -7239, 10, -4 }, { -2979, 10, -4 }, { 1836, 10, -3 }, { 2851, 10, -3 }, { 11573, 10, -4 }, { 48925, 10, -4 }, { 36459, 10, -4 }, { -6154, 10, -4 }, { -22244, 10, -4 }, { -26294, 10, -4 }, { -42335, 10, -4 }, { -38243, 10, -4 }, { -61466, 10, -4 }, { -59065, 10, -4 }, { -80284, 10, -4 } }, y { { -4598, 10, -4 }, { -26426, 10, -4 }, { -5882, 10, -4 }, { -317, 10, -4 }, { -3801, 10, -3 }, { -39368, 10, -4 }, { -25933, 10, -4 }, { -25232, 10, -4 }, { -17574, 10, -4 }, { -18961, 10, -4 }, { 559, 10, -4 }, { 14503, 10, -4 }, { 244, 10, -2 }, { 20989, 10, -4 }, { -20738, 10, -4 }, { 18042, 10, -4 }, { 37838, 10, -4 }, { 25436, 10, -4 }, { 26729, 10, -4 }, { -14951, 10, -4 }, { 3148, 10, -3 }, { 41378, 10, -4 }, { -1145, 10, -4 }, { -2339, 10, -3 }, { -4215, 10, -4 }, { 4223, 10, -4 }, { -18022, 10, -4 }, { 1353, 10, -4 }, { 13226, 10, -4 }, { -4974, 10, -4 }, { 18334, 10, -4 }, { 11247, 10, -4 }, { -35983, 10, -4 }, { -47165, 10, -4 }, { -43437, 10, -4 }, { -45646, 10, -4 }, { -20773, 10, -4 }, { -28889, 10, -4 }, { -35419, 10, -4 }, { 10156, 10, -4 }, { -28624, 10, -4 }, { -13319, 10, -4 }, { 10455, 10, -4 }, { 45738, 10, -4 }, { 36341, 10, -4 }, { 21314, 10, -4 }, { 22034, 10, -4 }, { 37681, 10, -4 }, { 23404, 10, -4 }, { 23332, 10, -4 }, { 34237, 10, -4 }, { 5184, 10, -3 }, { 5535, 10, -4 }, { -34166, 10, -4 }, { 15041, 10, -4 }, { -24977, 10, -4 }, { 18663, 10, -4 }, { -1412, 10, -3 }, { 27537, 10, -4 }, { 14799, 10, -4 } }, z { { 797, 10, -3 }, { -12436, 10, -4 }, { -8457, 10, -4 }, { 4756, 10, -4 }, { 21771, 10, -4 }, { 8618, 10, -4 }, { 20114, 10, -4 }, { 402, 10, -3 }, { 10415, 10, -4 }, { -5498, 10, -4 }, { -1488, 10, -4 }, { -4583, 10, -4 }, { 2306, 10, -4 }, { 13138, 10, -4 }, { -22524, 10, -4 }, { -14644, 10, -4 }, { -868, 10, -4 }, { 9742, 10, -4 }, { 26789, 10, -4 }, { -16393, 10, -4 }, { -17819, 10, -4 }, { -10931, 10, -4 }, { -14839, 10, -4 }, { -12262, 10, -4 }, { -5025, 10, -4 }, { -9154, 10, -4 }, { -6577, 10, -4 }, { 877, 10, -4 }, { 8104, 10, -4 }, { -495, 10, -4 }, { 13659, 10, -4 }, { 11714, 10, -4 }, { 29967, 10, -4 }, { 24368, 10, -4 }, { 10457, 10, -4 }, { 1437, 10, -4 }, { 29592, 10, -4 }, { 1562, 10, -3 }, { -8549, 10, -4 }, { 14602, 10, -4 }, { -29565, 10, -4 }, { -28636, 10, -4 }, { -20115, 10, -4 }, { 4334, 10, -4 }, { 993, 10, -3 }, { 16966, 10, -4 }, { -236, 10, -4 }, { 26862, 10, -4 }, { 29468, 10, -4 }, { 34638, 10, -4 }, { -25654, 10, -4 }, { -13406, 10, -4 }, { -18151, 10, -4 }, { -13368, 10, -4 }, { -8425, 10, -4 }, { -3255, 10, -4 }, { 9877, 10, -4 }, { -6192, 10, -4 }, { 19386, 10, -4 }, { 15856, 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 "039616B400000005" }, { 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 { 1116156, 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 { 5097, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10483366 6 17986137187552979214", "10674148 151 18200607994550628604", "11093857 51 16988295212983443503", "11578080 2 17532677782292547290", "12160290 23 17191194472517307086", "12422481 6 17699279967642283683", "12633257 1 18340482275466536575", "12708847 88 18335134328745537599", "12788726 201 17560818606012131721", "13785724 45 17980770341705681303", "13878862 14 18265874935718032789", "13944108 23 18129398024602902837", "14114211 68 18115893921600394436", "14849402 71 18333450950204376262", "14950920 106 18333449820812737027", "150020 26 18267848506769625396", "151778 21 18409726300362455245", "15238133 3 18131632283289245806", "15264996 154 18269005206035147871", "19319366 153 18337110180546227188", "1979834 28 17560235796071703055", "20465049 17 18269854123785154716", "21421861 104 18409729526178208904", "21927370 108 17898841346050149818", "21987483 16 18188496887003439571", "23569914 152 17841752657910910972", "3178227 256 18113617902851131124", "3411729 13 18411991281757683269", "3552219 110 17823982222302196726", "3680242 22 18342178804770244603", "38570 142 18263660613609383876", "4058900 60 18117567438105741948", "474144 1 18341897376494868208", "513532 50 14548733988966634973", "5252454 2 18268423706096382597", "57527295 17 17981609579306291598", "57527573 199 17698705232795137272", "5951187 136 16917065607162860832", "60111433 81 16772929489885543345", "6371009 1 18058719197145623073", "6703917 75 17463992511388041412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63862, 10, -2 }, { 1349, 10, -2 }, { 539, 10, -2 }, { 212, 10, -2 }, { 2857, 10, -2 }, { 35, 10, -2 }, { -4, 10, -1 }, { 396, 10, -2 }, { -435, 10, -2 }, { -905, 10, -2 }, { -96, 10, -2 }, { -139, 10, -2 }, { -22, 10, -2 }, { -453, 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 { 1410825, 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 { 3393, 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 { 5, 134, 20, 7, 51, 62, 109, 53, 115, 97, 68, 85, 79, 123, 48, 127, 72, 21, 132, 88, 44, 65, 40, 145, 46, 135, 75, 23, 121, 24, 66, 54, 55, 59, 47, 101, 142, 30, 138, 26, 112, 140, 61, 86, 25, 18, 64, 87, 58, 37, 139, 69, 113, 83, 143, 52, 60, 15, 76, 81, 124, 27, 141, 50, 102, 32, 57, 43, 36, 108, 71, 95, 89, 122, 73, 28, 125, 34, 131, 103, 110, 70, 42, 94, 114, 35, 1, 77, 74, 104, 82, 67, 39, 63, 16, 4, 19, 56, 38, 9, 90, 49, 137, 10, 144, 100, 107, 93, 80, 117, 78, 99, 45, 120, 41, 13, 91, 6, 17, 3, 29, 118, 22, 119, 33, 96, 11, 116, 8, 2, 105, 130, 129, 14, 126, 12, 111, 106, 136, 133, 31, 98, 84, 128, 92 } } } } }, 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 { "39", "1 -0.62", "10 0.41", "11 0.62", "13 -0.14", "14 0.14", "15 0.51", "16 -0.15", "17 -0.15", "2 -0.87", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.62", "30 0.16", "31 -0.15", "32 0.16", "39 0.4", "4 -0.62", "43 0.15", "44 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 0.14", "60 0.15", "7 0.14", "8 -0.14", "9 0.17" } }, { 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 { 66, 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 { "10", "1 2 donor", "1 4 acceptor", "3 1 3 11 cation", "3 14 18 19 hydrophobe", "3 2 3 10 cation", "5 5 6 7 8 9 rings", "6 1 3 8 9 10 11 rings", "6 12 13 16 17 21 22 rings", "6 20 23 24 25 26 27 rings", "6 4 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 3 } } }