PC-Compounds ::= { { id { id cid 19822641 }, 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, 62, 63 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 56, 9, 31, 32, 10, 33, 34, 11, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 23, 46, 22, 25, 22, 47, 24, 48, 49, 24, 50, 51, 27, 52, 53, 28, 54, 55, 29, 57, 58, 30, 59, 60, 61, 62, 63 }, order { 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, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 41, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -335, 10, -2 }, { 25845, 10, -4 }, { 5897, 10, -4 }, { -20544, 10, -4 }, { 27892, 10, -4 }, { 20336, 10, -4 }, { 337, 10, -4 }, { 272, 10, -4 }, { 2323, 10, -3 }, { 10096, 10, -4 }, { -13622, 10, -4 }, { -13168, 10, -4 }, { -12658, 10, -4 }, { -34658, 10, -4 }, { -17527, 10, -4 }, { -41707, 10, -4 }, { 196, 10, -4 }, { -42312, 10, -4 }, { 7921, 10, -4 }, { -9693, 10, -4 }, { -55713, 10, -4 }, { 2985, 10, -4 }, { -56235, 10, -4 }, { -62939, 10, -4 }, { 21101, 10, -4 }, { 4094, 10, -3 }, { 52087, 10, -4 }, { 51144, 10, -4 }, { 62546, 10, -4 }, { 61453, 10, -4 }, { 2309, 10, -3 }, { 25995, 10, -4 }, { -9789, 10, -4 }, { 205, 10, -4 }, { 7791, 10, -4 }, { 535, 10, -4 }, { 26141, 10, -4 }, { 3135, 10, -3 }, { 11226, 10, -4 }, { 6651, 10, -4 }, { -19099, 10, -4 }, { -7147, 10, -4 }, { -23018, 10, -4 }, { -8889, 10, -4 }, { 3317, 10, -4 }, { -3784, 10, -3 }, { -13399, 10, -4 }, { -61153, 10, -4 }, { 8812, 10, -4 }, { -61788, 10, -4 }, { -73751, 10, -4 }, { 41999, 10, -4 }, { 41395, 10, -4 }, { 61765, 10, -4 }, { 51577, 10, -4 }, { 23936, 10, -4 }, { 41598, 10, -4 }, { 51427, 10, -4 }, { 62413, 10, -4 }, { 72182, 10, -4 }, { 69713, 10, -4 }, { 52062, 10, -4 }, { 61846, 10, -4 } }, y { { -18787, 10, -4 }, { -36408, 10, -4 }, { 27212, 10, -4 }, { 121, 10, -3 }, { -13417, 10, -4 }, { 27413, 10, -4 }, { 36465, 10, -4 }, { 13838, 10, -4 }, { 42191, 10, -4 }, { 48133, 10, -4 }, { 12803, 10, -4 }, { 11181, 10, -4 }, { -10076, 10, -4 }, { 1934, 10, -4 }, { -19967, 10, -4 }, { -6766, 10, -4 }, { -12134, 10, -4 }, { 11074, 10, -4 }, { -23318, 10, -4 }, { -31177, 10, -4 }, { -6053, 10, -4 }, { -32833, 10, -4 }, { 11708, 10, -4 }, { 3158, 10, -4 }, { -25031, 10, -4 }, { -13484, 10, -4 }, { -12826, 10, -4 }, { -78, 10, -4 }, { 766, 10, -4 }, { 13268, 10, -4 }, { 21737, 10, -4 }, { 23454, 10, -4 }, { 39776, 10, -4 }, { 32131, 10, -4 }, { 8589, 10, -4 }, { 1071, 10, -3 }, { 47012, 10, -4 }, { 43676, 10, -4 }, { 52746, 10, -4 }, { 55874, 10, -4 }, { 21968, 10, -4 }, { 2794, 10, -4 }, { 9743, 10, -4 }, { 20201, 10, -4 }, { -7194, 10, -4 }, { 18213, 10, -4 }, { -38754, 10, -4 }, { -12687, 10, -4 }, { -41588, 10, -4 }, { 1893, 10, -3 }, { 3631, 10, -4 }, { -22568, 10, -4 }, { -4865, 10, -4 }, { -13179, 10, -4 }, { -21588, 10, -4 }, { -4312, 10, -4 }, { 229, 10, -4 }, { 8702, 10, -4 }, { -8062, 10, -4 }, { 809, 10, -4 }, { 13681, 10, -4 }, { 13359, 10, -4 }, { 22304, 10, -4 } }, z { { 17563, 10, -4 }, { -8806, 10, -4 }, { -2908, 10, -4 }, { -2406, 10, -4 }, { -11012, 10, -4 }, { -586, 10, -4 }, { 6961, 10, -4 }, { -1772, 10, -4 }, { 1585, 10, -4 }, { 6578, 10, -4 }, { -8184, 10, -4 }, { -23361, 10, -4 }, { 983, 10, -4 }, { -1264, 10, -4 }, { 9757, 10, -4 }, { 7286, 10, -4 }, { -449, 10, -3 }, { -8832, 10, -4 }, { -1245, 10, -4 }, { 13029, 10, -4 }, { 8326, 10, -4 }, { 7552, 10, -4 }, { -7796, 10, -4 }, { 817, 10, -4 }, { -7154, 10, -4 }, { -17225, 10, -4 }, { -6854, 10, -4 }, { 1529, 10, -4 }, { 11672, 10, -4 }, { 20255, 10, -4 }, { 8401, 10, -4 }, { -9082, 10, -4 }, { 447, 10, -3 }, { 17045, 10, -4 }, { -7477, 10, -4 }, { 875, 10, -3 }, { -7821, 10, -4 }, { 8775, 10, -4 }, { 16442, 10, -4 }, { -38, 10, -3 }, { -5715, 10, -4 }, { -26882, 10, -4 }, { -27871, 10, -4 }, { -27888, 10, -4 }, { -13582, 10, -4 }, { -15664, 10, -4 }, { 19905, 10, -4 }, { 1502, 10, -3 }, { 10279, 10, -4 }, { -13709, 10, -4 }, { 1683, 10, -4 }, { -23249, 10, -4 }, { -23965, 10, -4 }, { -11993, 10, -4 }, { -275, 10, -4 }, { -8996, 10, -4 }, { 6915, 10, -4 }, { -5041, 10, -4 }, { 1817, 10, -3 }, { 6447, 10, -4 }, { 27423, 10, -4 }, { 25881, 10, -4 }, { 14088, 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 "012E783100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035764, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45701, 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 { "10006869 2 18266448807335638426", "10675989 125 17107329196859165853", "10864689 126 18266462009848633958", "1100329 8 18410856611179416619", "11112241 14 17845640568846805896", "11646440 116 18338809939406891946", "12035758 1 18335425689850805387", "12293681 160 17899702258958245155", "12422481 6 18191015914627301960", "12788726 201 18191876617325119266", "13140716 1 18191590958749536515", "13402501 40 18409166606394988678", "140371 6 18339939137975367592", "14725015 67 18339071576610157464", "14787075 74 18262244322078591047", "14840074 17 17704348871034199220", "150020 26 18051978309803163536", "15230672 131 17975985572941532092", "15351339 4 18045496418364297177", "15840311 113 17131288856750422265", "15927050 60 17981611773227639860", "16110190 28 18118953931497054240", "161222 619 18270122434903289724", "20429552 37 18413108389682185664", "23558518 356 17400647017206370958", "23559900 14 18411135849190504633", "24771293 8 18202279217073519504", "3298306 158 18124046872886761516", "3680242 22 18261112924797991882", "392239 28 18193564354720093618", "4093350 32 17417821599712598831", "469060 322 17896897447329139780", "5171179 24 18194415608680426667", "5265222 85 17254295925613954324", "532947 4 18339927116383037677", "57307002 19 18341033208306997472", "6004065 56 18342167903953096279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1257, 10, -2 }, { 522, 10, -2 }, { 156, 10, -2 }, { 295, 10, -2 }, { 396, 10, -2 }, { -9, 10, -2 }, { 2, 10, -1 }, { 273, 10, -2 }, { 388, 10, -2 }, { 1, 10, 0 }, { 72, 10, -2 }, { -26, 10, -2 }, { 3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1256905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3406, 10, -1 } } } } }, 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 { 2, 63, 30, 45, 70, 72, 41, 74, 10, 43, 42, 100, 98, 61, 96, 22, 95, 81, 40, 57, 11, 86, 65, 83, 97, 21, 37, 25, 54, 12, 69, 32, 33, 53, 80, 82, 79, 78, 56, 84, 71, 77, 90, 14, 75, 68, 60, 59, 99, 66, 16, 94, 76, 64, 36, 46, 38, 85, 9, 55, 19, 29, 91, 1, 35, 73, 51, 34, 67, 92, 17, 6, 87, 58, 47, 5, 52, 49, 4, 48, 18, 7, 31, 3, 93, 8, 39, 24, 13, 89, 15, 28, 26, 88, 50, 27, 44, 23, 62, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.81", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "56 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 104, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 30, 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 2 } } }