PC-Compound ::= { id { id cid 32170 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 19, 19, 19 }, aid2 { 14, 16, 9, 18, 19, 18, 7, 8, 23, 9, 12, 29, 9, 11, 20, 10, 21, 22, 15, 24, 25, 26, 27, 28, 13, 14, 16, 17, 18, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 11, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { 34015, 10, -4 }, { -13207, 10, -4 }, { 20422, 10, -4 }, { 416, 10, -2 }, { -32029, 10, -4 }, { 882, 10, -4 }, { -19037, 10, -4 }, { -30663, 10, -4 }, { -10229, 10, -4 }, { -44288, 10, -4 }, { -20775, 10, -4 }, { 11081, 10, -4 }, { 9303, 10, -4 }, { 23906, 10, -4 }, { -43107, 10, -4 }, { 2106, 10, -3 }, { -3501, 10, -4 }, { 2962, 10, -3 }, { 24947, 10, -4 }, { -1476, 10, -3 }, { -2422, 10, -3 }, { -26329, 10, -4 }, { -38374, 10, -4 }, { -48809, 10, -4 }, { -51086, 10, -4 }, { -11051, 10, -4 }, { -27102, 10, -4 }, { -25299, 10, -4 }, { 2991, 10, -4 }, { -38899, 10, -4 }, { -36684, 10, -4 }, { -5297, 10, -3 }, { 22728, 10, -4 }, { -12159, 10, -4 }, { -3234, 10, -4 }, { -4816, 10, -4 }, { 28688, 10, -4 }, { 16447, 10, -4 }, { 3272, 10, -3 } }, y { { 17659, 10, -4 }, { 6286, 10, -4 }, { -19038, 10, -4 }, { -10721, 10, -4 }, { -9702, 10, -4 }, { -2537, 10, -4 }, { -14626, 10, -4 }, { -2077, 10, -4 }, { -2353, 10, -4 }, { 3048, 10, -4 }, { -22734, 10, -4 }, { 703, 10, -3 }, { 20789, 10, -4 }, { 3838, 10, -4 }, { 11243, 10, -4 }, { 27801, 10, -4 }, { 27092, 10, -4 }, { -8787, 10, -4 }, { -32211, 10, -4 }, { -21246, 10, -4 }, { 6669, 10, -4 }, { -835, 10, -3 }, { -17548, 10, -4 }, { 9266, 10, -4 }, { -5373, 10, -4 }, { -26218, 10, -4 }, { -31512, 10, -4 }, { -16762, 10, -4 }, { -11306, 10, -4 }, { 5251, 10, -4 }, { 19978, 10, -4 }, { 14795, 10, -4 }, { 38389, 10, -4 }, { 23195, 10, -4 }, { 37739, 10, -4 }, { 27007, 10, -4 }, { -32427, 10, -4 }, { -39035, 10, -4 }, { -35385, 10, -4 } }, z { { 2174, 10, -4 }, { -18669, 10, -4 }, { 5278, 10, -4 }, { 8772, 10, -4 }, { -3721, 10, -4 }, { -2082, 10, -4 }, { -8239, 10, -4 }, { 8596, 10, -4 }, { -1047, 10, -3 }, { 13193, 10, -4 }, { -21028, 10, -4 }, { -1346, 10, -4 }, { -4107, 10, -4 }, { 2179, 10, -4 }, { 25951, 10, -4 }, { -2572, 10, -4 }, { -8153, 10, -4 }, { 5658, 10, -4 }, { 8588, 10, -4 }, { -611, 10, -4 }, { 738, 10, -3 }, { 16484, 10, -4 }, { -2252, 10, -4 }, { 5368, 10, -4 }, { 14974, 10, -4 }, { -24682, 10, -4 }, { -19329, 10, -4 }, { -2903, 10, -3 }, { 2603, 10, -4 }, { 34089, 10, -4 }, { 24432, 10, -4 }, { 29097, 10, -4 }, { -3999, 10, -4 }, { -2773, 10, -4 }, { -5437, 10, -4 }, { -19006, 10, -4 }, { 18864, 10, -4 }, { 7773, 10, -4 }, { 1576, 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 "00007DAA00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 385934, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 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 { "10064457 181 17974865165442194424", "10382601 240 18410586097217903200", "11086676 242 18410299077269783776", "11578080 2 17555974217661850625", "11640471 11 18058184971326608385", "11725454 13 14261062113445840107", "12553582 1 18335973182612885098", "12596599 1 18201154455280412406", "12633257 1 18259988171289039755", "12892183 10 18263380195289553849", "13032168 30 17476344475794799158", "13140716 1 18190733323122546594", "13583140 156 18262809591841430955", "13965767 371 18130517348624204089", "14178342 30 18126271185025400426", "14739800 52 17345462881138666576", "14790565 3 17973456678384716604", "14844126 61 17253954621484061786", "14957384 54 16845572045272884728", "15527383 91 18333455330501150297", "15842332 3 18128253582978475375", "16945 1 17972020698918004620", "19433438 48 18270662251862589834", "201361 129 18268436904488639128", "20645477 70 17970320789173964718", "20739085 24 18187936113717273692", "21041028 32 18261672575968862944", "21427221 339 18272663320016979433", "22445834 79 18268144438869615429", "23598291 2 18200308947749288614", "2748010 2 18118374359750879532", "352729 6 17330542156262017220", "458136 41 18042693977946866148", "633830 44 18123201365962611068", "6992083 37 18343579659771869791", "7097593 13 18411986879416198027", "7615 1 18129652148973768741", "81228 2 17543878267153761288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36729, 10, -2 }, { 745, 10, -2 }, { 328, 10, -2 }, { 176, 10, -2 }, { 416, 10, -2 }, { 64, 10, -2 }, { 12, 10, -2 }, { -3, 10, -2 }, { 472, 10, -2 }, { -233, 10, -2 }, { -23, 10, -2 }, { 234, 10, -2 }, { 2, 10, -1 }, { -253, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 730104, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2198, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 12, 41, 120, 15, 130, 23, 177, 53, 107, 84, 5, 129, 114, 88, 154, 14, 169, 122, 172, 170, 149, 139, 128, 52, 146, 90, 161, 75, 8, 10, 35, 135, 109, 100, 83, 78, 119, 31, 131, 136, 137, 111, 21, 43, 174, 102, 11, 167, 112, 97, 18, 34, 147, 40, 141, 2, 101, 95, 3, 176, 57, 92, 24, 85, 27, 7, 61, 145, 98, 140, 160, 168, 28, 86, 22, 73, 155, 148, 115, 104, 125, 1, 126, 173, 79, 138, 105, 30, 59, 89, 55, 70, 159, 124, 17, 44, 69, 152, 36, 118, 67, 133, 142, 117, 42, 45, 76, 110, 13, 29, 150, 94, 6, 96, 49, 93, 134, 132, 171, 16, 153, 72, 164, 26, 38, 121, 46, 37, 158, 58, 9, 165, 68, 106, 56, 19, 39, 143, 82, 63, 175, 116, 74, 64, 103, 156, 77, 33, 48, 81, 32, 62, 25, 87, 144, 151, 20, 65, 162, 157, 166, 66, 54, 91, 113, 163, 50, 127, 51, 123, 99, 60, 80, 47, 108, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.08", "12 0.06", "13 -0.18", "14 -0.05", "16 -0.11", "17 0.18", "18 0.81", "19 0.28", "2 -0.57", "23 0.36", "29 0.37", "3 -0.43", "33 0.15", "4 -0.57", "5 -0.9", "6 -0.49", "7 0.33", "8 0.27", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 15 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 1 12 13 14 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }