PC-Compound ::= { id { id cid 225270 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 2, 3, 4, 7, 5, 6, 23, 8, 10, 9, 11, 12, 13, 14, 24, 15, 25, 16, 26, 17, 27, 20, 28, 21, 29, 18, 30, 19, 31, 18, 32, 19, 33, 34, 35, 22, 36, 22, 37, 38 }, order { double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1883, 10, -4 }, { -521, 10, -4 }, { 2604, 10, -4 }, { 6176, 10, -4 }, { 1138, 10, -4 }, { 21205, 10, -4 }, { -18955, 10, -4 }, { -6436, 10, -4 }, { 28863, 10, -4 }, { 4006, 10, -4 }, { 26791, 10, -4 }, { -24121, 10, -4 }, { -26862, 10, -4 }, { -11144, 10, -4 }, { 42659, 10, -4 }, { -703, 10, -4 }, { 40586, 10, -4 }, { -8277, 10, -4 }, { 4852, 10, -3 }, { -37598, 10, -4 }, { -40339, 10, -4 }, { -45706, 10, -4 }, { 3254, 10, -4 }, { -8767, 10, -4 }, { 24393, 10, -4 }, { 9966, 10, -4 }, { 21455, 10, -4 }, { -17951, 10, -4 }, { -22919, 10, -4 }, { -17047, 10, -4 }, { 48838, 10, -4 }, { 155, 10, -3 }, { 45177, 10, -4 }, { -1194, 10, -3 }, { 59264, 10, -4 }, { -41774, 10, -4 }, { -46654, 10, -4 }, { -56197, 10, -4 } }, y { { 13263, 10, -4 }, { 8247, 10, -4 }, { 2664, 10, -3 }, { 1975, 10, -4 }, { -1194, 10, -3 }, { 3931, 10, -4 }, { 1194, 10, -3 }, { -18013, 10, -4 }, { 3563, 10, -4 }, { -18882, 10, -4 }, { 6027, 10, -4 }, { 20304, 10, -4 }, { 2554, 10, -4 }, { -31029, 10, -4 }, { 5363, 10, -4 }, { -31896, 10, -4 }, { 7826, 10, -4 }, { -3797, 10, -3 }, { 7494, 10, -4 }, { 19251, 10, -4 }, { 1501, 10, -4 }, { 985, 10, -3 }, { 562, 10, -3 }, { -12742, 10, -4 }, { 1884, 10, -4 }, { -14611, 10, -4 }, { 5986, 10, -4 }, { 27628, 10, -4 }, { -4031, 10, -4 }, { -35756, 10, -4 }, { 5092, 10, -4 }, { -37316, 10, -4 }, { 9386, 10, -4 }, { -48104, 10, -4 }, { 887, 10, -3 }, { 25737, 10, -4 }, { -5819, 10, -4 }, { 9025, 10, -4 } }, z { { -6609, 10, -4 }, { -20153, 10, -4 }, { -3226, 10, -4 }, { 4408, 10, -4 }, { 2547, 10, -4 }, { 3309, 10, -4 }, { -2264, 10, -4 }, { 12562, 10, -4 }, { 14797, 10, -4 }, { -9207, 10, -4 }, { -9146, 10, -4 }, { 7486, 10, -4 }, { -8672, 10, -4 }, { 10824, 10, -4 }, { 13789, 10, -4 }, { -10946, 10, -4 }, { -10155, 10, -4 }, { -93, 10, -3 }, { 1313, 10, -4 }, { 1093, 10, -3 }, { -523, 10, -3 }, { 4572, 10, -4 }, { 1437, 10, -3 }, { 21775, 10, -4 }, { 2455, 10, -3 }, { -17191, 10, -4 }, { -18519, 10, -4 }, { 126, 10, -2 }, { -16346, 10, -4 }, { 1862, 10, -3 }, { 22716, 10, -4 }, { -20085, 10, -4 }, { -19875, 10, -4 }, { -2283, 10, -4 }, { 525, 10, -4 }, { 18576, 10, -4 }, { -10179, 10, -4 }, { 7257, 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 "00036FF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 620108, 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 { 25389, 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 { "10382601 240 18119254965295232219", "1100329 8 18265893738583765313", "12403814 3 17240754099285884428", "12788726 201 17903082466401967330", "13052359 8 18335416928265538947", "13140716 1 17833553770693439835", "13538477 17 18040710424626288088", "13583140 156 16515692185830382676", "14178342 30 18339089190144729897", "14223421 5 17977947878377556493", "14787075 74 17845640568921100513", "14790565 3 18409457972270977957", "14863182 85 18263664891391444311", "15209289 33 18343016701096930833", "15295992 7 17917702544078475464", "15309172 13 18335133163812647216", "16752209 62 18265046027972185346", "16945 1 18337952401793873034", "17492 54 18187631549143644463", "20028762 73 18128537257538461983", "20567600 347 18340208492633717595", "20691752 17 18043260054251298831", "20739085 24 18045515122445717456", "21524375 3 18408879616332253498", "22182313 1 18196963073763297663", "22224240 67 18412543211136480177", "229495 10 16443888527791849894", "22956985 138 17754451257658966723", "23419403 2 17198031436780279159", "23557571 272 18053095418249184216", "23559900 14 17759238492683656069", "23598288 3 18045234983504451390", "352729 6 18267035014399317405", "427121 178 18341343188422150819", "458136 41 18268158551931832875", "465052 167 17531539736566474425", "474 4 18337959987022797769", "474229 33 18409166623632880275", "5845 1 10909288365936787034", "59755656 520 18411979148612215214", "6287921 2 18126000456136472555", "633830 44 17846212228783426188", "6438718 38 18264209278238126306", "6442390 28 18343586222139045450", "7364860 26 17911236118389658203", "81228 2 18120072129909830058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44486, 10, -2 }, { 751, 10, -2 }, { 351, 10, -2 }, { 143, 10, -2 }, { 259, 10, -2 }, { 414, 10, -2 }, { 3, 10, -2 }, { -537, 10, -2 }, { -135, 10, -2 }, { -209, 10, -2 }, { -8, 10, -2 }, { 42, 10, -2 }, { 6, 10, -2 }, { -24, 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 { 961914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 1.2", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.39", "5 -0.14", "6 -0.14", "7 -0.01", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 2 acceptor", "1 3 acceptor", "6 5 8 10 14 16 18 rings", "6 6 9 11 15 17 19 rings", "6 7 12 13 20 21 22 rings" } } }, count { heavy-atom 22, 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 } }