PC-Compounds ::= { { id { id cid 70522858 }, 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 { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 16, 24, 27, 25, 28, 26, 29, 9, 10, 13, 11, 12, 16, 15, 18, 19, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 15, 38, 39, 40, 41, 17, 20, 42, 43, 44, 45, 46, 47, 48, 21, 49, 22, 23, 25, 50, 24, 51, 26, 26, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 15, below 38, parity any, type tetrahedral }, planar { left 17, ltop 16, lbottom 42, right 20, rtop 21, rbottom 49, parity any, type planar } }, 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 { { -6619, 10, -3 }, { -3754, 10, -4 }, { 51986, 10, -4 }, { 61514, 10, -4 }, { 69266, 10, -4 }, { -41023, 10, -4 }, { -16243, 10, -4 }, { -73758, 10, -4 }, { -39456, 10, -4 }, { -28239, 10, -4 }, { -28993, 10, -4 }, { -17346, 10, -4 }, { -51386, 10, -4 }, { -52621, 10, -4 }, { -64364, 10, -4 }, { -4404, 10, -4 }, { 8297, 10, -4 }, { -71897, 10, -4 }, { -86315, 10, -4 }, { 18681, 10, -4 }, { 31926, 10, -4 }, { 40601, 10, -4 }, { 35792, 10, -4 }, { 48332, 10, -4 }, { 53141, 10, -4 }, { 57006, 10, -4 }, { 4253, 10, -3 }, { 5679, 10, -3 }, { 70128, 10, -4 }, { -4861, 10, -3 }, { -36344, 10, -4 }, { -24981, 10, -4 }, { -28899, 10, -4 }, { -2761, 10, -3 }, { -32374, 10, -4 }, { -1967, 10, -3 }, { -7973, 10, -4 }, { -48632, 10, -4 }, { -62099, 10, -4 }, { -44673, 10, -4 }, { -52663, 10, -4 }, { 8876, 10, -4 }, { -65357, 10, -4 }, { -67529, 10, -4 }, { -81569, 10, -4 }, { -86943, 10, -4 }, { -87074, 10, -4 }, { -94612, 10, -4 }, { 17606, 10, -4 }, { 37089, 10, -4 }, { 29, 10, -1 }, { 47067, 10, -4 }, { 33358, 10, -4 }, { 40569, 10, -4 }, { 64721, 10, -4 }, { 55091, 10, -4 }, { 4799, 10, -3 }, { 63735, 10, -4 }, { 67301, 10, -4 }, { 80493, 10, -4 } }, y { { 4104, 10, -4 }, { -18768, 10, -4 }, { 24677, 10, -4 }, { -19497, 10, -4 }, { 6848, 10, -4 }, { 637, 10, -3 }, { -1857, 10, -4 }, { -4335, 10, -4 }, { -7268, 10, -4 }, { 11241, 10, -4 }, { -7564, 10, -4 }, { 11229, 10, -4 }, { 6755, 10, -4 }, { 20967, 10, -4 }, { 209, 10, -3 }, { -8353, 10, -4 }, { -2296, 10, -4 }, { -7634, 10, -4 }, { -8925, 10, -4 }, { -10381, 10, -4 }, { -5867, 10, -4 }, { -14874, 10, -4 }, { 741, 10, -3 }, { 11683, 10, -4 }, { -10602, 10, -4 }, { 2676, 10, -4 }, { 33226, 10, -4 }, { -32875, 10, -4 }, { 11818, 10, -4 }, { -11443, 10, -4 }, { -14086, 10, -4 }, { 5078, 10, -4 }, { 21601, 10, -4 }, { -17862, 10, -4 }, { -167, 10, -3 }, { 18544, 10, -4 }, { 14273, 10, -4 }, { -69, 10, -4 }, { 22173, 10, -4 }, { 23395, 10, -4 }, { 28457, 10, -4 }, { 8444, 10, -4 }, { -486, 10, -4 }, { -17639, 10, -4 }, { -7531, 10, -4 }, { -19787, 10, -4 }, { -6438, 10, -4 }, { -4185, 10, -4 }, { -21161, 10, -4 }, { -25075, 10, -4 }, { 14124, 10, -4 }, { 43179, 10, -4 }, { 34267, 10, -4 }, { 30088, 10, -4 }, { -38557, 10, -4 }, { -37649, 10, -4 }, { -33364, 10, -4 }, { 20614, 10, -4 }, { 4067, 10, -4 }, { 14735, 10, -4 } }, z { { -9178, 10, -4 }, { -2279, 10, -3 }, { -3939, 10, -4 }, { 11916, 10, -4 }, { 8338, 10, -4 }, { -843, 10, -4 }, { -12827, 10, -4 }, { 11024, 10, -4 }, { -6075, 10, -4 }, { 4504, 10, -4 }, { -17193, 10, -4 }, { -6254, 10, -4 }, { 9468, 10, -4 }, { 14938, 10, -4 }, { 2877, 10, -4 }, { -16238, 10, -4 }, { -11752, 10, -4 }, { 25133, 10, -4 }, { 5204, 10, -4 }, { -9281, 10, -4 }, { -4658, 10, -4 }, { 1524, 10, -4 }, { -6473, 10, -4 }, { -2106, 10, -4 }, { 589, 10, -3 }, { 4074, 10, -4 }, { -1034, 10, -3 }, { 13381, 10, -4 }, { 21675, 10, -4 }, { -10359, 10, -4 }, { 1962, 10, -4 }, { 12992, 10, -4 }, { 7966, 10, -4 }, { -20653, 10, -4 }, { -25807, 10, -4 }, { -14091, 10, -4 }, { -1582, 10, -4 }, { 17579, 10, -4 }, { 20314, 10, -4 }, { 22063, 10, -4 }, { 6929, 10, -4 }, { -10802, 10, -4 }, { 30144, 10, -4 }, { 2576, 10, -3 }, { 3025, 10, -3 }, { 6349, 10, -4 }, { -5409, 10, -4 }, { 10531, 10, -4 }, { -10278, 10, -4 }, { 2702, 10, -4 }, { -11559, 10, -4 }, { -10887, 10, -4 }, { -444, 10, -3 }, { -20649, 10, -4 }, { 18356, 10, -4 }, { 367, 10, -3 }, { 19886, 10, -4 }, { 22931, 10, -4 }, { 28868, 10, -4 }, { 23579, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043417EA00000009" }, { 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 { 1119555, 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 { 40608, 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 18131071537023461867", "10369192 42 13901908891666441909", "106641 1 17775007912758157487", "10939801 23 18060697321290156688", "12596602 18 18260553312176662361", "12616971 3 18342168960414837710", "13533116 47 18040999527364696166", "13782708 43 16443066092783049779", "14251764 18 18272931639614350885", "14294032 229 16773507884282696271", "14849402 71 16916783028785568473", "15183329 4 16558746806685116897", "15188451 53 15863786197029612900", "15348495 7 17968098654704439936", "15419008 91 16733531828241613717", "15510800 12 15719975557159472795", "1577012 14 17846208969182388590", "16126227 98 16988842813108889415", "16994733 274 15698008392931873579", "18222031 100 14201405971208479510", "20281389 69 17847061068902508401", "21781055 127 16916801656301472942", "22033318 11 18196667202457047264", "22224240 67 17989489624065251319", "23559900 14 12685393897487129575", "29717793 49 10665228121289982786", "312425 54 17895198779009632659", "3383291 50 16081380682823814513", "3663271 9 18412543193371094027", "3680242 22 18343584023606588712", "397830 11 17531530996202382581", "44249763 50 14548434934767779790", "5104073 3 18342729750216525490", "5385378 56 16773520966711147934", "57307002 182 18336264639067328260", "5758199 1 16773802489696993015", "59682541 35 17989211478004654083", "86090 222 16733552598593070522", "9689198 14 13830139378053728051", "9980921 177 16988267700647519202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55252, 10, -2 }, { 2489, 10, -2 }, { 25, 10, -1 }, { 191, 10, -2 }, { 2002, 10, -2 }, { 37, 10, -2 }, { -33, 10, -2 }, { -84, 10, -2 }, { -1552, 10, -2 }, { -512, 10, -2 }, { -3, 10, -1 }, { 8, 10, -1 }, { -41, 10, -2 }, { -142, 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 { 1136345, 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 { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 97, 116, 166, 128, 17, 29, 55, 151, 119, 219, 123, 72, 106, 117, 185, 43, 62, 88, 156, 108, 74, 114, 122, 175, 189, 78, 209, 179, 187, 184, 200, 146, 138, 127, 211, 53, 172, 103, 198, 98, 21, 14, 194, 125, 96, 68, 192, 155, 149, 58, 176, 60, 105, 111, 136, 145, 85, 101, 190, 94, 180, 206, 49, 63, 54, 207, 48, 191, 66, 33, 165, 70, 148, 199, 188, 140, 90, 113, 173, 208, 73, 109, 178, 133, 34, 89, 39, 19, 82, 64, 59, 69, 131, 4, 65, 150, 170, 160, 129, 20, 52, 102, 22, 214, 134, 154, 182, 213, 224, 45, 158, 205, 107, 41, 99, 40, 67, 215, 51, 142, 36, 57, 137, 30, 118, 95, 31, 112, 157, 12, 193, 201, 44, 216, 169, 10, 132, 139, 121, 35, 164, 196, 171, 24, 104, 168, 93, 46, 61, 15, 120, 167, 212, 77, 143, 161, 163, 75, 126, 203, 84, 83, 27, 204, 5, 218, 220, 186, 23, 7, 130, 79, 115, 32, 26, 2, 152, 181, 197, 18, 86, 37, 1, 76, 28, 3, 25, 226, 195, 223, 124, 202, 91, 183, 153, 225, 217, 38, 210, 162, 144, 110, 47, 13, 56, 135, 42, 222, 147, 141, 80, 221, 100, 87, 6, 8, 81, 159, 174, 16, 92, 71, 50, 177, 11 } } } } }, 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 { "32", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.33", "15 0.57", "16 0.62", "17 -0.14", "18 0.3", "19 0.3", "2 -0.57", "20 -0.18", "21 0.03", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "42 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.81", "7 -0.66", "8 -0.66", "9 0.27" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 21 22 23 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }