PC-Compounds ::= { { id { id cid 68744478 }, 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, 61 }, element { o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 21, 29, 24, 29, 28, 31, 7, 14, 15, 23, 26, 8, 9, 12, 32, 10, 11, 33, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 13, 42, 43, 16, 44, 45, 17, 18, 46, 47, 48, 19, 20, 21, 49, 22, 50, 23, 25, 26, 51, 24, 24, 52, 27, 28, 53, 54, 30, 55, 30, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 69773, 10, -4 }, { 77668, 10, -4 }, { -26595, 10, -4 }, { 23658, 10, -4 }, { -65458, 10, -4 }, { -6524, 10, -4 }, { 17555, 10, -4 }, { -562, 10, -4 }, { 4156, 10, -4 }, { 6887, 10, -4 }, { 11608, 10, -4 }, { -18749, 10, -4 }, { -30847, 10, -4 }, { 37322, 10, -4 }, { 15151, 10, -4 }, { -42865, 10, -4 }, { 46271, 10, -4 }, { 41929, 10, -4 }, { -44263, 10, -4 }, { -52719, 10, -4 }, { 59657, 10, -4 }, { 55538, 10, -4 }, { -55878, 10, -4 }, { 64166, 10, -4 }, { -34464, 10, -4 }, { -63724, 10, -4 }, { -57263, 10, -4 }, { -36106, 10, -4 }, { 81154, 10, -4 }, { -47522, 10, -4 }, { -28955, 10, -4 }, { -9798, 10, -4 }, { 24703, 10, -4 }, { 6541, 10, -4 }, { -8171, 10, -4 }, { -315, 10, -4 }, { 11457, 10, -4 }, { 11637, 10, -4 }, { -37, 10, -3 }, { 4687, 10, -4 }, { 19639, 10, -4 }, { -21309, 10, -4 }, { -16486, 10, -4 }, { -28882, 10, -4 }, { -33192, 10, -4 }, { 13668, 10, -4 }, { 19672, 10, -4 }, { 5147, 10, -4 }, { 43272, 10, -4 }, { 35128, 10, -4 }, { -51958, 10, -4 }, { 59131, 10, -4 }, { -25468, 10, -4 }, { -71745, 10, -4 }, { -66119, 10, -4 }, { 88149, 10, -4 }, { 8614, 10, -3 }, { -49511, 10, -4 }, { -20386, 10, -4 }, { -37838, 10, -4 }, { -29398, 10, -4 } }, y { { 12178, 10, -4 }, { -10585, 10, -4 }, { -30953, 10, -4 }, { -1687, 10, -4 }, { 3611, 10, -4 }, { 2659, 10, -3 }, { 9865, 10, -4 }, { 17133, 10, -4 }, { 30828, 10, -4 }, { 5282, 10, -4 }, { 18987, 10, -4 }, { 20427, 10, -4 }, { 20372, 10, -4 }, { -4293, 10, -4 }, { -10656, 10, -4 }, { 14136, 10, -4 }, { 6305, 10, -4 }, { -17573, 10, -4 }, { 262, 10, -4 }, { 2266, 10, -3 }, { 3233, 10, -4 }, { -2041, 10, -3 }, { -4636, 10, -4 }, { -9765, 10, -4 }, { -8637, 10, -4 }, { 16937, 10, -4 }, { -18419, 10, -4 }, { -22375, 10, -4 }, { 3353, 10, -4 }, { -27268, 10, -4 }, { -44899, 10, -4 }, { 35725, 10, -4 }, { 15752, 10, -4 }, { 22851, 10, -4 }, { 13467, 10, -4 }, { 36912, 10, -4 }, { 37285, 10, -4 }, { -491, 10, -4 }, { -1498, 10, -4 }, { 13729, 10, -4 }, { 22776, 10, -4 }, { 26443, 10, -4 }, { 10441, 10, -4 }, { 1523, 10, -3 }, { 30701, 10, -4 }, { -20119, 10, -4 }, { -12758, 10, -4 }, { -6703, 10, -4 }, { 1672, 10, -3 }, { -25966, 10, -4 }, { 3344, 10, -3 }, { -30637, 10, -4 }, { -5209, 10, -4 }, { 23101, 10, -4 }, { -22494, 10, -4 }, { 5947, 10, -4 }, { 4882, 10, -4 }, { -37818, 10, -4 }, { -50239, 10, -4 }, { -4826, 10, -3 }, { -47476, 10, -4 } }, z { { -998, 10, -4 }, { -523, 10, -4 }, { -8941, 10, -4 }, { 5074, 10, -4 }, { 9796, 10, -4 }, { -6749, 10, -4 }, { -1174, 10, -4 }, { -17274, 10, -4 }, { 3437, 10, -4 }, { -11144, 10, -4 }, { 958, 10, -3 }, { 112, 10, -4 }, { -9197, 10, -4 }, { 3683, 10, -4 }, { 1285, 10, -3 }, { -2573, 10, -4 }, { 2034, 10, -4 }, { 3958, 10, -4 }, { -1172, 10, -4 }, { 2194, 10, -4 }, { 698, 10, -4 }, { 2586, 10, -4 }, { 5161, 10, -4 }, { 968, 10, -4 }, { -589, 10, -3 }, { 8247, 10, -4 }, { 6548, 10, -4 }, { -4369, 10, -4 }, { -1759, 10, -4 }, { 1858, 10, -4 }, { -7024, 10, -4 }, { -11896, 10, -4 }, { -7039, 10, -4 }, { -23399, 10, -4 }, { -24229, 10, -4 }, { 11388, 10, -4 }, { -162, 10, -3 }, { -19182, 10, -4 }, { -6533, 10, -4 }, { 16226, 10, -4 }, { 16029, 10, -4 }, { 8944, 10, -4 }, { 3964, 10, -4 }, { -1866, 10, -3 }, { -12111, 10, -4 }, { 7529, 10, -4 }, { 2261, 10, -3 }, { 14795, 10, -4 }, { 2143, 10, -4 }, { 5107, 10, -4 }, { 1307, 10, -4 }, { 2764, 10, -4 }, { -10912, 10, -4 }, { 12172, 10, -4 }, { 11394, 10, -4 }, { 6271, 10, -4 }, { -114, 10, -2 }, { 3409, 10, -4 }, { -11257, 10, -4 }, { -1248, 10, -3 }, { 3613, 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 "0418F51E00000001" }, { 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 { 1103197, 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 { 50936, 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 { "10290309 65 18265327301180378855", "10391435 84 18262226811233109344", "10462674 296 17911788390839046518", "10838868 160 18125431167682274056", "10939801 23 18409731798553629134", "11135609 149 14636251726710553906", "11135926 11 18187918443931557134", "11456790 92 17916883400074674769", "11524674 6 17489864930095546055", "117089 54 17826806021122428043", "11756154 67 18336264665195893351", "11828042 200 17325503588768095414", "12104220 1 17917998239254378328", "12107183 9 18411989048944862673", "13690498 29 18040147401374164741", "13751561 76 17560531599296626038", "13914758 101 9727633904346506860", "14279260 333 17894627028985279042", "14394314 77 18335705996976628585", "14420673 8 18410014317270553339", "14856354 85 18202285796826559341", "15183329 4 18408597063493247114", "15274700 242 17822837702804570530", "15276724 80 18188485779262781110", "15297060 5 18059579036612998603", "15320294 125 18260830388959480791", "15352257 5 18411980248134301528", "15361156 5 18041003972265931597", "15439362 3 17399510127533987229", "15537594 2 17967529039294085035", "15728490 51 18408041823649278148", "16110190 28 18410857668084243535", "17492 89 18049160274744693107", "17780758 139 18343585123303118841", "18335252 98 18408606942634939304", "18608769 82 18411694405761777208", "19315958 150 18200319793142973877", "208703 8 18190176974613383115", "21795232 338 18059569252519001734", "229767 44 18412546522493325535", "23516275 137 18120675533965729731", "23559900 14 18339632421455428697", "2838139 119 9583512114193604593", "335352 9 18409725150334801189", "397830 11 18058719338510305232", "4017518 198 18201997699685512079", "4073 2 18187650236662718834", "4258327 124 16661231229744722204", "4325135 7 18334014965562875220", "4573279 73 18189621729709744612", "5372103 7 12678359093755381355", "552612 73 18200020880725986832", "6371009 1 9871746901387713482", "6371380 46 18200585900938397969", "999808 66 18113629984425375889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6104, 10, -1 }, { 2059, 10, -2 }, { 393, 10, -2 }, { 103, 10, -2 }, { 2483, 10, -2 }, { 257, 10, -2 }, { 12, 10, -2 }, { 464, 10, -2 }, { -311, 10, -2 }, { -52, 10, -1 }, { 68, 10, -2 }, { -51, 10, -2 }, { -14, 10, -2 }, { -74, 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 { 1334649, 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 { 3298, 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 { 1, 26, 138, 58, 105, 116, 126, 89, 198, 54, 197, 176, 20, 60, 217, 193, 62, 34, 142, 87, 16, 209, 175, 148, 185, 128, 203, 35, 188, 23, 134, 18, 98, 222, 92, 191, 123, 163, 231, 13, 213, 215, 40, 83, 82, 170, 9, 124, 84, 144, 75, 183, 137, 177, 76, 19, 27, 130, 65, 156, 196, 99, 204, 50, 223, 125, 189, 100, 166, 216, 161, 162, 108, 90, 46, 122, 119, 4, 112, 207, 150, 127, 233, 52, 41, 95, 220, 101, 71, 173, 22, 121, 74, 179, 56, 10, 44, 8, 114, 172, 151, 165, 235, 66, 152, 199, 200, 192, 94, 11, 38, 219, 109, 225, 208, 45, 182, 91, 210, 131, 194, 167, 104, 106, 61, 69, 227, 164, 168, 190, 78, 88, 139, 186, 37, 57, 221, 48, 171, 79, 49, 51, 29, 33, 143, 158, 147, 30, 212, 70, 63, 21, 55, 81, 201, 93, 15, 181, 195, 157, 115, 224, 230, 32, 14, 145, 85, 169, 218, 226, 133, 3, 178, 72, 229, 107, 232, 110, 187, 7, 47, 25, 228, 28, 120, 68, 59, 80, 39, 6, 149, 77, 42, 184, 234, 86, 205, 206, 155, 24, 113, 146, 236, 2, 129, 160, 73, 103, 140, 180, 5, 136, 36, 211, 154, 132, 214, 111, 102, 67, 135, 97, 64, 12, 174, 117, 43, 17, 118, 141, 202, 31, 96, 53, 159, 153 } } } } }, 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 -0.36", "13 0.14", "14 0.1", "15 0.37", "16 -0.14", "17 -0.15", "18 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.31", "24 0.08", "25 -0.15", "26 0.16", "27 -0.15", "28 0.08", "29 0.56", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.84", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "58 0.15", "7 0.37" } }, { 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 { 78, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "5 1 2 21 24 29 rings", "6 14 17 18 21 22 24 rings", "6 19 23 25 27 28 30 rings", "6 5 16 19 20 23 26 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 31, 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 1 } } }