PC-Compounds ::= { { id { id cid 5769210 }, 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 }, element { s, 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, c, c, c, c, 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, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 16, 9, 19, 10, 29, 24, 13, 16, 24, 25, 43, 28, 11, 14, 15, 10, 17, 11, 33, 13, 20, 21, 17, 34, 18, 35, 18, 36, 28, 24, 37, 38, 22, 39, 23, 40, 23, 41, 42, 26, 27, 30, 44, 31, 45, 46, 47, 48, 32, 49, 32, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 35, right 18, rtop 16, rbottom 28, parity same, 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 }, conformers { { x { { 5612, 10, -3 }, { -27834, 10, -4 }, { -14323, 10, -4 }, { -5208, 10, -3 }, { 55968, 10, -4 }, { -57578, 10, -4 }, { 20782, 10, -4 }, { 13088, 10, -4 }, { -14358, 10, -4 }, { -7572, 10, -4 }, { 6231, 10, -4 }, { 71376, 10, -4 }, { 69267, 10, -4 }, { 6462, 10, -4 }, { 2764, 10, -3 }, { 48242, 10, -4 }, { -7341, 10, -4 }, { 34114, 10, -4 }, { -35721, 10, -4 }, { 8428, 10, -3 }, { 80488, 10, -4 }, { 95211, 10, -4 }, { 93363, 10, -4 }, { -49379, 10, -4 }, { -70939, 10, -4 }, { -77572, 10, -4 }, { -77104, 10, -4 }, { 26632, 10, -4 }, { -1935, 10, -3 }, { -90743, 10, -4 }, { -90275, 10, -4 }, { -97095, 10, -4 }, { 11472, 10, -4 }, { 11819, 10, -4 }, { 33303, 10, -4 }, { -1248, 10, -3 }, { -36867, 10, -4 }, { -31135, 10, -4 }, { 85799, 10, -4 }, { 79159, 10, -4 }, { 105286, 10, -4 }, { 101985, 10, -4 }, { -53663, 10, -4 }, { -72719, 10, -4 }, { -72503, 10, -4 }, { -26383, 10, -4 }, { -24626, 10, -4 }, { -11125, 10, -4 }, { -96054, 10, -4 }, { -95234, 10, -4 }, { -10735, 10, -3 } }, y { { 19244, 10, -4 }, { -13996, 10, -4 }, { -21916, 10, -4 }, { -15162, 10, -4 }, { -6506, 10, -4 }, { 6584, 10, -4 }, { 23949, 10, -4 }, { -8744, 10, -4 }, { -12293, 10, -4 }, { -16282, 10, -4 }, { -14496, 10, -4 }, { 1124, 10, -3 }, { -2561, 10, -4 }, { -4736, 10, -4 }, { -6866, 10, -4 }, { 4079, 10, -4 }, { -6519, 10, -4 }, { 3933, 10, -4 }, { -227, 10, -3 }, { 16776, 10, -4 }, { -11102, 10, -4 }, { 8102, 10, -4 }, { -5659, 10, -4 }, { -4512, 10, -4 }, { 8131, 10, -4 }, { 20024, 10, -4 }, { -228, 10, -3 }, { 14972, 10, -4 }, { -13085, 10, -4 }, { 21547, 10, -4 }, { -755, 10, -4 }, { 1116, 10, -3 }, { -17634, 10, -4 }, { -246, 10, -4 }, { -15229, 10, -4 }, { -3438, 10, -4 }, { -403, 10, -4 }, { 6444, 10, -4 }, { 2751, 10, -3 }, { -21868, 10, -4 }, { 1218, 10, -3 }, { -12251, 10, -4 }, { 14616, 10, -4 }, { 28178, 10, -4 }, { -11778, 10, -4 }, { -591, 10, -3 }, { -1905, 10, -3 }, { -7781, 10, -4 }, { 30824, 10, -4 }, { -8836, 10, -4 }, { 12348, 10, -4 } }, z { { 336, 10, -4 }, { 8851, 10, -4 }, { -14103, 10, -4 }, { -813, 10, -4 }, { -1128, 10, -4 }, { 6261, 10, -4 }, { -10101, 10, -4 }, { 5962, 10, -4 }, { 7815, 10, -4 }, { -37, 10, -2 }, { -4633, 10, -4 }, { -374, 10, -4 }, { -1126, 10, -4 }, { 17467, 10, -4 }, { 4981, 10, -4 }, { -396, 10, -4 }, { 18398, 10, -4 }, { -161, 10, -4 }, { 10772, 10, -4 }, { -273, 10, -4 }, { -18, 10, -2 }, { -949, 10, -4 }, { -1704, 10, -4 }, { 4656, 10, -4 }, { 1865, 10, -4 }, { 44, 10, -2 }, { -4875, 10, -4 }, { -5642, 10, -4 }, { -24112, 10, -4 }, { 7, 10, -3 }, { -9209, 10, -4 }, { -6736, 10, -4 }, { -1363, 10, -3 }, { 2579, 10, -3 }, { 9066, 10, -4 }, { 27462, 10, -4 }, { 21505, 10, -4 }, { 5929, 10, -4 }, { 315, 10, -4 }, { -2391, 10, -4 }, { -884, 10, -4 }, { -2223, 10, -4 }, { 11136, 10, -4 }, { 9691, 10, -4 }, { -7168, 10, -4 }, { -19773, 10, -4 }, { -31605, 10, -4 }, { -29014, 10, -4 }, { 1994, 10, -4 }, { -14509, 10, -4 }, { -10109, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005807FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 107394, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50835, 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 14562529574915148875", "10076449 9 12247680474194848475", "10162869 55 14836403645165523336", "10190206 1 16773803563501887243", "10625338 86 16732696147701404717", "106641 1 11314030175379271562", "10904742 90 18413106160673423271", "11061554 47 18260259751025603548", "11135609 99 9511165361930944489", "11409948 35 17313659332008230106", "12664476 115 18113896061876173916", "13383668 1 15410623528563522644", "13540713 4 14491849591237220691", "14117953 113 17917440826415510996", "14150022 121 14779537955854318679", "14344974 52 18410009971027296507", "14428016 86 18408889525386080505", "15247644 1 14189576334311600580", "15301273 46 14996281384233736211", "15347591 1 17971763425886632808", "15461852 350 17775282794305869911", "155225 1 18186519883249238609", "15840311 113 18259707818079521524", "15849732 13 18343304786165252182", "15890870 6 18342737404311899109", "16087824 20 18260267421356990396", "1754911 235 18411416207380714205", "1818759 1 10087922981914892432", "18335252 114 18412543214835445681", "20105231 36 11746929872710132584", "20505436 4 18408315588575065571", "21057603 130 10519983786227534735", "21585481 151 10015572923292571765", "21585482 111 17896032149602001253", "21792934 111 18411414026302492160", "21792961 116 17846784014233648979", "21792965 68 18261681381480021465", "21895431 317 13038643799838967396", "23576562 1 17702372035216674969", "249057 3 16487251101369167312", "3178227 256 13839986616391189522", "3552219 110 12035448328886644686", "3633792 109 18343589516985974074", "395649 100 18337106865670757879", "4461854 278 11746943079112614945", "45266715 3 15195296313197606564", "4760202 170 17988077911645245760", "4874694 18 16845855698963845246", "57303763 39 10881985877512275632", "57527306 92 18334011692281025709", "57527452 28 10519985976170797273", "5937810 71 18129947759685818561", "59682541 35 11386369257452703388", "6009941 240 18041003972292098234", "6081469 158 17561366171619122848", "636775 8 16343415194876292071", "6691757 9 16701751539277769799", "9663363 56 18408323286358135274", "99344 41 18342459244285621879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 3499, 10, -2 }, { 209, 10, -2 }, { 127, 10, -2 }, { 1376, 10, -2 }, { 6, 10, -1 }, { 14, 10, -2 }, { 1745, 10, -2 }, { 498, 10, -2 }, { 7, 10, -1 }, { 38, 10, -2 }, { 114, 10, -2 }, { -47, 10, -2 }, { -47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1365132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 101, 114, 216, 229, 157, 83, 159, 10, 163, 93, 253, 64, 45, 181, 139, 116, 129, 239, 62, 223, 251, 30, 126, 225, 202, 20, 217, 134, 96, 16, 26, 243, 226, 192, 85, 18, 13, 117, 233, 108, 105, 68, 170, 219, 144, 49, 214, 188, 143, 14, 234, 244, 87, 81, 200, 4, 161, 230, 28, 221, 231, 107, 194, 222, 3, 147, 186, 53, 74, 44, 145, 160, 187, 52, 106, 172, 198, 149, 180, 247, 23, 122, 95, 169, 164, 183, 228, 111, 51, 132, 120, 171, 158, 246, 210, 70, 142, 189, 71, 204, 197, 79, 155, 151, 103, 240, 182, 119, 178, 61, 150, 121, 175, 36, 41, 94, 77, 138, 115, 218, 196, 109, 82, 91, 21, 65, 43, 199, 48, 137, 220, 80, 201, 124, 130, 127, 17, 227, 42, 165, 241, 184, 54, 100, 148, 136, 2, 133, 190, 11, 168, 78, 90, 88, 27, 207, 6, 173, 32, 57, 50, 128, 9, 72, 113, 60, 195, 112, 232, 35, 236, 162, 154, 12, 176, 8, 174, 248, 203, 237, 179, 19, 238, 40, 235, 125, 193, 34, 73, 152, 99, 206, 211, 59, 213, 37, 209, 38, 5, 208, 215, 98, 131, 245, 15, 191, 56, 102, 97, 86, 55, 177, 67, 249, 46, 166, 47, 22, 252, 212, 7, 89, 76, 104, 24, 75, 33, 167, 29, 224, 140, 205, 39, 31, 123, 185, 250, 153, 118, 135, 110, 84, 69, 58, 66, 141, 156, 92, 63, 146, 242 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.08", "10 0.08", "11 -0.15", "12 0.04", "13 0.23", "14 -0.15", "15 -0.18", "16 0.33", "17 -0.15", "18 0.11", "19 0.34", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.12", "26 -0.15", "27 -0.15", "28 0.49", "29 0.28", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.55", "7 -0.56", "8 0.03", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 5 12 13 16 rings", "6 12 13 20 21 22 23 rings", "6 25 26 27 30 31 32 rings", "6 8 9 10 11 14 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }