PC-Compounds ::= { { id { id cid 17586266 }, 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 }, element { s, o, o, o, 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, 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, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 14, 23, 11, 15, 24, 25, 29, 25, 26, 27, 31, 19, 20, 24, 21, 22, 26, 23, 24, 50, 12, 17, 18, 13, 32, 33, 14, 16, 15, 34, 35, 23, 25, 36, 37, 38, 39, 40, 41, 21, 42, 43, 22, 44, 45, 46, 47, 48, 49, 27, 28, 30, 51, 52, 53, 54, 31, 55, 56 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -26512, 10, -4 }, { -65293, 10, -4 }, { -283, 10, -4 }, { -14856, 10, -4 }, { -36883, 10, -4 }, { 61151, 10, -4 }, { 60476, 10, -4 }, { 15696, 10, -4 }, { 43671, 10, -4 }, { -6819, 10, -4 }, { -68189, 10, -4 }, { -56421, 10, -4 }, { -43294, 10, -4 }, { -42393, 10, -4 }, { -53979, 10, -4 }, { -30582, 10, -4 }, { -80715, 10, -4 }, { -71389, 10, -4 }, { 19626, 10, -4 }, { 26434, 10, -4 }, { 33263, 10, -4 }, { 39471, 10, -4 }, { -20562, 10, -4 }, { 2426, 10, -4 }, { -28077, 10, -4 }, { 56991, 10, -4 }, { 65922, 10, -4 }, { 79498, 10, -4 }, { -11661, 10, -4 }, { 82593, 10, -4 }, { 70688, 10, -4 }, { -57647, 10, -4 }, { -56469, 10, -4 }, { -51788, 10, -4 }, { -56663, 10, -4 }, { -83605, 10, -4 }, { -79075, 10, -4 }, { -89165, 10, -4 }, { -6267, 10, -3 }, { -74926, 10, -4 }, { -7911, 10, -3 }, { 12222, 10, -4 }, { 19662, 10, -4 }, { 23548, 10, -4 }, { 27658, 10, -4 }, { 3293, 10, -3 }, { 36147, 10, -4 }, { 38018, 10, -4 }, { 47491, 10, -4 }, { -3635, 10, -4 }, { 86344, 10, -4 }, { -16973, 10, -4 }, { -14172, 10, -4 }, { -903, 10, -4 }, { 92287, 10, -4 }, { 67939, 10, -4 } }, y { { 18593, 10, -4 }, { 16242, 10, -4 }, { 22901, 10, -4 }, { -24148, 10, -4 }, { -28957, 10, -4 }, { -15036, 10, -4 }, { 3662, 10, -4 }, { 6201, 10, -4 }, { -1909, 10, -4 }, { 826, 10, -4 }, { 2904, 10, -4 }, { -6572, 10, -4 }, { -166, 10, -4 }, { 13455, 10, -4 }, { 22802, 10, -4 }, { -6494, 10, -4 }, { -1621, 10, -4 }, { 288, 10, -3 }, { -7942, 10, -4 }, { 1578, 10, -3 }, { -10612, 10, -4 }, { 11608, 10, -4 }, { 2561, 10, -4 }, { 10915, 10, -4 }, { -20604, 10, -4 }, { -6495, 10, -4 }, { -609, 10, -4 }, { 1602, 10, -4 }, { -38038, 10, -4 }, { 7617, 10, -4 }, { 8655, 10, -4 }, { -16053, 10, -4 }, { -8766, 10, -4 }, { 3165, 10, -3 }, { 26154, 10, -4 }, { -11842, 10, -4 }, { -1183, 10, -4 }, { 5041, 10, -4 }, { 5446, 10, -4 }, { -6949, 10, -4 }, { 10305, 10, -4 }, { -14154, 10, -4 }, { -10648, 10, -4 }, { 25795, 10, -4 }, { 16179, 10, -4 }, { -8721, 10, -4 }, { -21091, 10, -4 }, { 11472, 10, -4 }, { 18696, 10, -4 }, { -8715, 10, -4 }, { -801, 10, -4 }, { -439, 10, -2 }, { -41498, 10, -4 }, { -39212, 10, -4 }, { 10801, 10, -4 }, { 12501, 10, -4 } }, z { { 2395, 10, -4 }, { -7099, 10, -4 }, { 6908, 10, -4 }, { -1502, 10, -4 }, { -566, 10, -3 }, { 14962, 10, -4 }, { -14537, 10, -4 }, { 7392, 10, -4 }, { 7378, 10, -4 }, { 3127, 10, -4 }, { -2362, 10, -4 }, { -5853, 10, -4 }, { -2747, 10, -4 }, { -846, 10, -4 }, { -1102, 10, -4 }, { -1592, 10, -4 }, { -9991, 10, -4 }, { 12673, 10, -4 }, { 6586, 10, -4 }, { 10126, 10, -4 }, { 12865, 10, -4 }, { 3407, 10, -4 }, { 1194, 10, -4 }, { 593, 10, -3 }, { -3121, 10, -4 }, { 7107, 10, -4 }, { -2844, 10, -4 }, { -2745, 10, -4 }, { -2888, 10, -4 }, { -15176, 10, -4 }, { -21986, 10, -4 }, { -509, 10, -4 }, { -16612, 10, -4 }, { -7162, 10, -4 }, { 897, 10, -3 }, { -7329, 10, -4 }, { -2082, 10, -3 }, { -7897, 10, -4 }, { 18773, 10, -4 }, { 15969, 10, -4 }, { 14986, 10, -4 }, { 11715, 10, -4 }, { -4037, 10, -4 }, { 6774, 10, -4 }, { 21016, 10, -4 }, { 23665, 10, -4 }, { 11473, 10, -4 }, { -7456, 10, -4 }, { 5717, 10, -4 }, { 1989, 10, -4 }, { 5265, 10, -4 }, { 4668, 10, -4 }, { -12956, 10, -4 }, { -1338, 10, -4 }, { -18727, 10, -4 }, { -31697, 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 "010C585A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808921, 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 { 55885, 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 { "10050765 1 18124871510844388824", "10076449 9 18341617027474919825", "10299344 5 18260829284999475624", "10674148 151 17704075079447616770", "10940486 97 18336826519082769877", "11524674 6 17275379919726120135", "11638347 137 14261351370956266165", "12236239 1 17968094196771044872", "13165053 68 16663199453704859451", "13914758 101 14692578693108760323", "14251764 18 18408602548097541961", "14617045 38 18411699876547831434", "14840074 17 17749105590921574950", "15183329 4 18413389826130570296", "15276724 80 17458339711276861772", "15301273 46 16343704318240508912", "15361156 5 18187085100349157003", "15510794 2 17418092127455845430", "1577012 14 18187079581522208666", "15849732 13 17749390364818147789", "19301679 30 11599465550968015828", "19319366 153 17822566123532918554", "2026 5 16701190651883948310", "21150785 3 17749111092785528944", "21267235 1 18341894113068867873", "21360443 120 18334857186584382427", "21781055 127 17631475426736870945", "21796203 349 18192460596040238201", "22224240 67 14201400490740629960", "23522609 53 18190762850902121072", "23559900 14 18130213973445857560", "23576562 1 18189621711970660716", "249057 3 18411419544201297956", "3004659 81 18411978079134099944", "335352 9 18413102879829507927", "3383291 50 17418089932057891335", "34797466 226 17489584581033581160", "4017518 198 17703791426875859319", "4073 2 18188487007918431338", "4149490 64 17095242506606542250", "4325135 7 18187083945430027484", "437815 12 17418376904466218360", "5265222 85 18339364179261686294", "58902169 19 17968100846171587108", "59755656 215 18201719526736343286", "6328613 192 18333171682729982180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59166, 10, -2 }, { 2486, 10, -2 }, { 259, 10, -2 }, { 128, 10, -2 }, { 1809, 10, -2 }, { 205, 10, -2 }, { 27, 10, -2 }, { -468, 10, -2 }, { 836, 10, -2 }, { -27, 10, -1 }, { 8, 10, -2 }, { 211, 10, -2 }, { -13, 10, -2 }, { -154, 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 { 1256988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3327, 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 { 1, 72, 59, 43, 4, 65, 86, 61, 31, 64, 53, 68, 25, 48, 67, 28, 7, 80, 27, 62, 63, 6, 41, 45, 23, 22, 85, 46, 87, 70, 32, 15, 44, 20, 39, 78, 50, 73, 51, 14, 17, 40, 77, 58, 54, 16, 36, 52, 33, 49, 34, 76, 38, 37, 18, 8, 47, 35, 19, 79, 10, 55, 69, 75, 81, 89, 12, 71, 5, 57, 24, 82, 66, 9, 56, 2, 88, 21, 60, 30, 83, 3, 13, 26, 11, 84, 29, 74, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.49", "11 0.28", "12 0.18", "13 -0.18", "14 -0.14", "15 0.46", "16 -0.09", "19 0.3", "2 -0.56", "20 0.3", "21 0.3", "22 0.3", "23 0.1", "24 0.69", "25 0.81", "26 0.71", "27 0.05", "28 -0.15", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.01", "4 -0.43", "5 -0.57", "50 0.37", "51 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.28", "8 -0.66", "9 -0.66" } }, { 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 { 9, 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 11 17 18 hydrophobe", "5 1 13 14 16 23 rings", "5 7 27 28 30 31 rings", "6 2 11 12 13 14 15 rings", "6 8 9 19 20 21 22 rings" } } }, count { heavy-atom 31, 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 4 } } }