PC-Compounds ::= { { id { id cid 53299872 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 6, 8, 30, 8, 11, 11, 13, 37, 10, 11, 6, 7, 24, 25, 26, 27, 12, 28, 29, 9, 10, 14, 15, 31, 32, 33, 16, 34, 35, 17, 36, 18, 38, 19, 20, 18, 39, 40, 21, 41, 22, 42, 23, 43, 23, 44, 45 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -25075, 10, -4 }, { -3555, 10, -4 }, { 17837, 10, -4 }, { -525, 10, -4 }, { -32741, 10, -4 }, { -20792, 10, -4 }, { -42369, 10, -4 }, { -16803, 10, -4 }, { -22622, 10, -4 }, { -13807, 10, -4 }, { 3878, 10, -4 }, { -53805, 10, -4 }, { 23992, 10, -4 }, { -36493, 10, -4 }, { -19263, 10, -4 }, { 38941, 10, -4 }, { -41671, 10, -4 }, { -33044, 10, -4 }, { 45134, 10, -4 }, { 46617, 10, -4 }, { 59003, 10, -4 }, { 60485, 10, -4 }, { 66679, 10, -4 }, { -38166, 10, -4 }, { -29029, 10, -4 }, { -15287, 10, -4 }, { -14011, 10, -4 }, { -36968, 10, -4 }, { -46553, 10, -4 }, { -32865, 10, -4 }, { -50051, 10, -4 }, { -6056, 10, -3 }, { -59603, 10, -4 }, { 21434, 10, -4 }, { 20322, 10, -4 }, { -43521, 10, -4 }, { 23412, 10, -4 }, { -12726, 10, -4 }, { -52379, 10, -4 }, { -37005, 10, -4 }, { 39261, 10, -4 }, { 41909, 10, -4 }, { 63825, 10, -4 }, { 66462, 10, -4 }, { 77477, 10, -4 } }, y { { 11615, 10, -4 }, { 2822, 10, -4 }, { -5999, 10, -4 }, { -2053, 10, -3 }, { 34602, 10, -4 }, { 25106, 10, -4 }, { 31784, 10, -4 }, { 508, 10, -4 }, { -11962, 10, -4 }, { -22491, 10, -4 }, { -7982, 10, -4 }, { 41807, 10, -4 }, { 6725, 10, -4 }, { -14129, 10, -4 }, { -35122, 10, -4 }, { 561, 10, -3 }, { -26852, 10, -4 }, { -37359, 10, -4 }, { 7427, 10, -4 }, { 2759, 10, -4 }, { 6393, 10, -4 }, { 1725, 10, -4 }, { 3542, 10, -4 }, { 33871, 10, -4 }, { 44894, 10, -4 }, { 26249, 10, -4 }, { 27953, 10, -4 }, { 32249, 10, -4 }, { 21694, 10, -4 }, { 9871, 10, -4 }, { 52013, 10, -4 }, { 39624, 10, -4 }, { 41391, 10, -4 }, { 1067, 10, -3 }, { 14062, 10, -4 }, { -6135, 10, -4 }, { -14171, 10, -4 }, { -43513, 10, -4 }, { -28566, 10, -4 }, { -47321, 10, -4 }, { 9634, 10, -4 }, { 1304, 10, -4 }, { 7803, 10, -4 }, { -5, 10, -2 }, { 2735, 10, -4 } }, z { { -6699, 10, -4 }, { -3041, 10, -4 }, { 643, 10, -4 }, { 208, 10, -3 }, { -4781, 10, -4 }, { -4935, 10, -4 }, { 6781, 10, -4 }, { -3686, 10, -4 }, { -1584, 10, -4 }, { 1359, 10, -4 }, { -159, 10, -4 }, { 7053, 10, -4 }, { -148, 10, -3 }, { -2311, 10, -4 }, { 3525, 10, -4 }, { -321, 10, -4 }, { -102, 10, -4 }, { 2819, 10, -4 }, { 12045, 10, -4 }, { -11612, 10, -4 }, { 13119, 10, -4 }, { -1054, 10, -3 }, { 1826, 10, -4 }, { -14291, 10, -4 }, { -4006, 10, -4 }, { 4488, 10, -4 }, { -13062, 10, -4 }, { 1631, 10, -3 }, { 5907, 10, -4 }, { -12956, 10, -4 }, { 8311, 10, -4 }, { 15384, 10, -4 }, { -2223, 10, -4 }, { -114, 10, -2 }, { 5812, 10, -4 }, { -4478, 10, -4 }, { 2864, 10, -4 }, { 583, 10, -3 }, { -633, 10, -4 }, { 4563, 10, -4 }, { 2092, 10, -3 }, { -21299, 10, -4 }, { 22748, 10, -4 }, { -19331, 10, -4 }, { 2662, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4AA000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 697337, 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 { 35552, 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 { "10319926 262 18268408245147378088", "10411042 1 18049724324178431399", "10493431 412 18338519612904121309", "10595046 47 18188211030964141164", "10912923 1 17748821947893727592", "10937287 8 18049437042036470221", "11056379 131 18409169947626727342", "11059845 2 17830702424164067592", "11136131 41 18044377128913458779", "12107183 9 18045771292187134386", "12236239 1 17313375786413754334", "12390115 104 18341901732013783761", "12403259 415 17988922306230167160", "12788726 201 18117569628607537166", "13073987 5 18336255826337126122", "13140716 1 18047757284790549651", "13540713 5 18192975051122196083", "14565420 104 17980488858772155993", "14790565 3 17834964070359933621", "14866123 147 18410578396721278233", "15230672 131 18191874423267393878", "15778101 99 18411702050265558692", "15927050 60 18268147561543565295", "16087824 20 18410290316997541543", "16126227 98 18340775844923810537", "16990350 14 17402898821642772848", "17844677 252 18337674226217462392", "21033650 10 18189357744140068966", "21065201 7 18411979179109652370", "21236236 1 18412261740022102901", "21267235 1 18044378459688941507", "21304303 172 18340491183750668423", "21426921 1 18409166644706868078", "2297311 6 18264776621932639326", "23402539 116 18265325286513760367", "23522609 53 17822592559594455076", "23557571 272 18271536355063911540", "23559900 14 18119802771130631388", "23845131 108 18192994821241508865", "23929065 36 18269817852670308113", "283562 15 18408879664194520283", "4058900 60 17909557159998112633", "5104073 3 18262507123011992826", "56616090 163 18268717116924124580", "5969126 39 18200864197501490695", "59755656 520 18337108943258120452", "77188 2 17834115625867680023", "7808743 9 18337389344493195385", "9658208 31 18267882583060984972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45341, 10, -2 }, { 1437, 10, -2 }, { 491, 10, -2 }, { 97, 10, -2 }, { 2332, 10, -2 }, { 126, 10, -2 }, { 7, 10, -2 }, { 769, 10, -2 }, { 149, 10, -2 }, { -1374, 10, -2 }, { 83, 10, -2 }, { 102, 10, -2 }, { 31, 10, -2 }, { -14, 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 { 966523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 77, 41, 40, 19, 84, 75, 93, 14, 92, 87, 56, 79, 71, 21, 69, 58, 44, 10, 27, 66, 43, 101, 100, 64, 59, 31, 12, 82, 6, 61, 16, 89, 32, 29, 22, 94, 78, 62, 35, 13, 54, 24, 81, 67, 98, 18, 76, 91, 26, 30, 70, 55, 17, 5, 34, 80, 28, 45, 63, 90, 60, 37, 83, 88, 99, 85, 25, 46, 95, 50, 72, 68, 36, 42, 51, 57, 8, 3, 39, 47, 9, 7, 4, 74, 2, 23, 52, 53, 15, 97, 38, 86, 11, 20, 33, 48, 73, 65, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.87", "10 0.31", "11 0.72", "13 0.51", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.87", "30 0.4", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "6 0.37", "8 0.41" } }, { 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 { 7, 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 { "7", "1 1 donor", "1 12 hydrophobe", "1 3 donor", "4 2 3 4 11 cation", "6 16 19 20 21 22 23 rings", "6 2 4 8 9 10 11 rings", "6 9 10 14 15 17 18 rings" } } }, count { heavy-atom 23, 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 9 } } }