PC-Compounds ::= { { id { id cid 11834395 }, 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 }, element { s, s, s, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15 }, aid2 { 9, 11, 10, 24, 12, 15, 7, 22, 8, 23, 11, 8, 9, 16, 10, 17, 18, 19, 20, 21, 12, 13, 14, 25, 15, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 10, below 17, 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 }, conformers { { x { { -276, 10, -3 }, { 42714, 10, -4 }, { -40931, 10, -4 }, { 24115, 10, -4 }, { 49222, 10, -4 }, { -11583, 10, -4 }, { 24943, 10, -4 }, { 37894, 10, -4 }, { 12479, 10, -4 }, { 40594, 10, -4 }, { -14813, 10, -4 }, { -28675, 10, -4 }, { -33081, 10, -4 }, { -47287, 10, -4 }, { -52831, 10, -4 }, { 25471, 10, -4 }, { 37435, 10, -4 }, { 11797, 10, -4 }, { 12869, 10, -4 }, { 3273, 10, -3 }, { 49982, 10, -4 }, { 15855, 10, -4 }, { 47386, 10, -4 }, { 29958, 10, -4 }, { -2702, 10, -3 }, { -53144, 10, -4 }, { -633, 10, -2 } }, y { { 7029, 10, -4 }, { -14889, 10, -4 }, { -11396, 10, -4 }, { 20386, 10, -4 }, { 8757, 10, -4 }, { -14229, 10, -4 }, { 7152, 10, -4 }, { 682, 10, -4 }, { -748, 10, -4 }, { -13584, 10, -4 }, { -4532, 10, -4 }, { -122, 10, -3 }, { 9232, 10, -4 }, { 9025, 10, -4 }, { -1666, 10, -4 }, { 8232, 10, -4 }, { 395, 10, -4 }, { -1103, 10, -4 }, { -1096, 10, -3 }, { -20502, 10, -4 }, { -17141, 10, -4 }, { 24322, 10, -4 }, { 17741, 10, -4 }, { -12372, 10, -4 }, { 16898, 10, -4 }, { 16341, 10, -4 }, { -4229, 10, -4 } }, z { { -2159, 10, -4 }, { -17868, 10, -4 }, { 6004, 10, -4 }, { 517, 10, -3 }, { 2042, 10, -4 }, { 10439, 10, -4 }, { -104, 10, -4 }, { 5204, 10, -4 }, { 4111, 10, -4 }, { 175, 10, -4 }, { 3658, 10, -4 }, { 243, 10, -4 }, { -7145, 10, -4 }, { -8229, 10, -4 }, { -1542, 10, -4 }, { -10994, 10, -4 }, { 16165, 10, -4 }, { 15039, 10, -4 }, { 236, 10, -4 }, { 3315, 10, -4 }, { 4564, 10, -4 }, { 1877, 10, -4 }, { 528, 10, -3 }, { -21146, 10, -4 }, { -11784, 10, -4 }, { -13642, 10, -4 }, { -728, 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 "00B4941B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 252904, 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 { 2538, 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 { "10912923 1 15482670190933618339", "11858739 19 17560802078434066295", "12916748 109 18040716956912927177", "13081056 2 18333728035666384177", "13167823 11 18131063861864351671", "13533116 47 16773799164901903454", "13544592 145 18335706022577367318", "13675066 3 18336262435479508537", "14252887 29 18131352995157783658", "14366163 111 15791740706547051078", "14573314 32 18335985289650451981", "15242439 84 18333729109233868525", "15375358 24 18408601483325298322", "17834072 33 18340766043649425292", "17834072 8 18335137566401766367", "17844677 252 18334018284934447437", "17870717 6 18335431131875166527", "18186145 218 18260542321123216881", "1986462 14 18113336410172337847", "200 152 17704351065704107401", "20279233 1 18408046221405632314", "20369508 70 18410851036992511018", "20645477 56 18261389004952945561", "20645477 70 18202285775783992614", "220451 1 16845856814758179207", "2215653 11 18412261709973071983", "22224240 67 17274807066480459978", "22646028 1 16415480436879499126", "23175994 123 18343867723418725833", "23402539 116 18335974342258855773", "23559900 14 18410290345743682880", "239999 70 18412266130143356694", "3004659 81 17749390300863708370", "32948 21 18041278764378511662", "351380 180 18411695491686811493", "4214541 1 18260826008029158017", "4463277 69 17488752173010097054", "4990 188 18408603651729998643", "5281201 14 18409168817934186564", "5374978 207 12607402178727013006", "542803 24 15554449625762296832", "543368 44 15647636543209418439", "633830 44 18334566962995874141", "77779 3 18333448768023165465", "9709674 26 18263928893919338707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30263, 10, -2 }, { 1246, 10, -2 }, { 156, 10, -2 }, { 109, 10, -2 }, { 55, 10, -2 }, { 5, 10, -2 }, { 34, 10, -2 }, { -143, 10, -2 }, { 229, 10, -2 }, { -115, 10, -2 }, { 4, 10, -2 }, { -49, 10, -2 }, { -34, 10, -2 }, { 169, 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 { 572244, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 189, 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, 346, 76, 65, 182, 145, 431, 223, 15, 290, 473, 207, 98, 481, 115, 58, 444, 369, 77, 476, 24, 147, 174, 113, 252, 69, 39, 122, 240, 281, 5, 260, 202, 419, 10, 344, 17, 303, 48, 492, 450, 38, 52, 4, 19, 36, 221, 353, 340, 149, 261, 409, 362, 280, 78, 40, 57, 308, 29, 146, 106, 90, 70, 13, 254, 16, 20, 302, 327, 107, 27, 186, 266, 152, 232, 2, 413, 137, 96, 423, 180, 144, 71, 282, 446, 211, 322, 3, 330, 479, 190, 31, 262, 278, 156, 82, 118, 129, 475, 393, 14, 73, 311, 372, 371, 440, 397, 25, 59, 414, 43, 63, 85, 242, 429, 271, 198, 150, 229, 463, 237, 53, 358, 495, 11, 105, 92, 319, 220, 306, 6, 432, 121, 478, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.37", "10 0.23", "11 0.8", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.11", "2 -0.41", "22 0.4", "23 0.4", "24 0.18", "25 0.15", "26 0.15", "27 0.15", "3 -0.08", "4 -0.68", "5 -0.68", "6 -0.57", "7 0.28", "8 0.28", "9 0.23" } }, { 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 { 6, 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 { "5", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "5 3 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }