PC-Compounds ::= { { id { id cid 70425187 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22 }, aid2 { 21, 16, 21, 49, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 15, 17, 41, 42, 16, 43, 19, 44, 18, 45, 46, 47, 19, 20, 48, 22, 50, 22, 51 }, order { 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -70782, 10, -4 }, { -52108, 10, -4 }, { 3832, 10, -3 }, { 24524, 10, -4 }, { 4976, 10, -3 }, { 13541, 10, -4 }, { 63772, 10, -4 }, { -557, 10, -4 }, { 747, 10, -2 }, { -11984, 10, -4 }, { 88419, 10, -4 }, { -25725, 10, -4 }, { 99778, 10, -4 }, { -32496, 10, -4 }, { -31637, 10, -4 }, { -45212, 10, -4 }, { 11339, 10, -3 }, { -5121, 10, -3 }, { -44356, 10, -4 }, { -64528, 10, -4 }, { -64702, 10, -4 }, { -70908, 10, -4 }, { 40151, 10, -4 }, { 38437, 10, -4 }, { 24331, 10, -4 }, { 22601, 10, -4 }, { 49784, 10, -4 }, { 47648, 10, -4 }, { 15447, 10, -4 }, { 13931, 10, -4 }, { 66139, 10, -4 }, { 63695, 10, -4 }, { -2151, 10, -4 }, { -1063, 10, -4 }, { 72382, 10, -4 }, { 74923, 10, -4 }, { -11324, 10, -4 }, { -10668, 10, -4 }, { 90576, 10, -4 }, { 88144, 10, -4 }, { 100224, 10, -4 }, { 97618, 10, -4 }, { -27893, 10, -4 }, { -26413, 10, -4 }, { 113426, 10, -4 }, { 12111, 10, -3 }, { 116059, 10, -4 }, { -48794, 10, -4 }, { -4755, 10, -3 }, { -69153, 10, -4 }, { -80793, 10, -4 } }, y { { 284, 10, -2 }, { 15158, 10, -4 }, { -5756, 10, -4 }, { -393, 10, -3 }, { -105, 10, -4 }, { -9873, 10, -4 }, { -1136, 10, -4 }, { -8107, 10, -4 }, { 5233, 10, -4 }, { -13133, 10, -4 }, { 3979, 10, -4 }, { -10747, 10, -4 }, { 9947, 10, -4 }, { 1104, 10, -4 }, { -20401, 10, -4 }, { 323, 10, -3 }, { 8951, 10, -4 }, { -6403, 10, -4 }, { -18254, 10, -4 }, { -3784, 10, -4 }, { 17996, 10, -4 }, { 763, 10, -3 }, { -16429, 10, -4 }, { -874, 10, -4 }, { -8765, 10, -4 }, { 6747, 10, -4 }, { -5193, 10, -4 }, { 10467, 10, -4 }, { -20567, 10, -4 }, { -514, 10, -3 }, { -11715, 10, -4 }, { 3682, 10, -4 }, { 2552, 10, -4 }, { -13207, 10, -4 }, { 15818, 10, -4 }, { 364, 10, -4 }, { -832, 10, -3 }, { -23862, 10, -4 }, { -6609, 10, -4 }, { 8956, 10, -4 }, { 4858, 10, -4 }, { 20501, 10, -4 }, { 8641, 10, -4 }, { -29654, 10, -4 }, { 14273, 10, -4 }, { 13355, 10, -4 }, { -1498, 10, -4 }, { -25888, 10, -4 }, { 22, 10, -1 }, { -11262, 10, -4 }, { 9655, 10, -4 } }, z { { -2982, 10, -4 }, { -5465, 10, -4 }, { -5238, 10, -4 }, { 113, 10, -3 }, { 3237, 10, -4 }, { -772, 10, -3 }, { -2874, 10, -4 }, { -1952, 10, -4 }, { 5749, 10, -4 }, { -10868, 10, -4 }, { -929, 10, -4 }, { -5128, 10, -4 }, { 7404, 10, -4 }, { -7986, 10, -4 }, { 3035, 10, -4 }, { -2628, 10, -4 }, { 698, 10, -4 }, { 5568, 10, -4 }, { 8387, 10, -4 }, { 10971, 10, -4 }, { -553, 10, -4 }, { 8143, 10, -4 }, { -6991, 10, -4 }, { -15062, 10, -4 }, { 10968, 10, -4 }, { 2722, 10, -4 }, { 1296, 10, -3 }, { 5301, 10, -4 }, { -9248, 10, -4 }, { -17609, 10, -4 }, { -4549, 10, -4 }, { -1273, 10, -3 }, { 147, 10, -4 }, { 7757, 10, -4 }, { 7425, 10, -4 }, { 15571, 10, -4 }, { -20712, 10, -4 }, { -12783, 10, -4 }, { -2831, 10, -4 }, { -10703, 10, -4 }, { 17106, 10, -4 }, { 945, 10, -3 }, { -14327, 10, -4 }, { 5325, 10, -4 }, { -8867, 10, -4 }, { 7083, 10, -4 }, { -1175, 10, -4 }, { 14728, 10, -4 }, { -11435, 10, -4 }, { 1732, 10, -3 }, { 1211, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04329A6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301826, 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 { 25398, 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 { "10 15 18334858307343493090", "11135609 99 7925619008695155808", "11315181 36 17561367287904392539", "12838862 33 16415472754507255174", "13288520 33 9439398022347219831", "13668630 136 8286201652090355914", "14251764 18 17530966895271708538", "14251764 46 14707205530927024634", "14428016 248 17895199935468989836", "14729087 3 18272932713023897778", "14849402 71 17168718560622550940", "15152005 1 10373570619057051381", "15183329 4 14261636114529754462", "15461852 350 17489299823825845007", "15510794 2 18273219703641307678", "155225 1 18060702771429133433", "15690457 1 11097853000342021488", "15716309 27 14996284729691609990", "17093844 174 18342739641262366731", "1754911 235 15052015676523201576", "1818759 1 13190336847637829984", "18643901 69 9943802292913955353", "21095123 293 18409169939918033884", "21150785 3 12319738068433249142", "21307412 95 10231167310850952817", "21360443 89 17895761828744899323", "21362267 2 17059761344400467456", "21362267 313 18410286984213397618", "21756936 100 18408882945570601111", "22288116 15 15195274349035430789", "232437 2 8358265848479643400", "23559900 14 10375286905077834287", "246663 6 13334453156520879586", "3711267 37 18343031008213892304", "437795 83 16845015611038332345", "54039377 194 7853566915945954928", "54728670 133 13696136351612239191", "5758199 1 17603585236356298602", "58083652 198 16298662897291176358", "59521270 166 10231767673609719091", "59521506 201 17099725061132735085", "59567204 34 18342457023792947305", "59682541 35 13623530173995797724", "636775 72 18340487777372799329", "636775 8 11815886882438435701", "9953998 17 17749389277759034722", "999808 66 12396301452405138417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4419, 10, -1 }, { 3483, 10, -2 }, { 185, 10, -2 }, { 95, 10, -2 }, { 95, 10, 0 }, { 62, 10, -2 }, { 3, 10, -2 }, { 2004, 10, -2 }, { 745, 10, -2 }, { -449, 10, -2 }, { -9, 10, -2 }, { -62, 10, -2 }, { -12, 10, -2 }, { 129, 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 { 889734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 98, 22, 14, 72, 60, 24, 83, 93, 63, 18, 97, 13, 4, 96, 90, 11, 41, 70, 48, 79, 92, 59, 81, 38, 58, 12, 6, 66, 103, 47, 42, 32, 3, 67, 5, 74, 69, 34, 9, 46, 53, 76, 27, 104, 100, 52, 65, 37, 28, 20, 89, 40, 8, 102, 50, 80, 88, 30, 7, 82, 91, 84, 16, 51, 77, 54, 78, 75, 87, 86, 17, 56, 23, 43, 44, 26, 99, 36, 62, 68, 71, 35, 21, 39, 19, 45, 101, 33, 10, 29, 64, 49, 95, 25, 15, 31, 55, 2, 94, 61, 85, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "10 0.14", "12 -0.14", "14 -0.15", "15 -0.15", "16 0.12", "18 0.03", "19 -0.15", "2 -0.55", "20 -0.18", "21 0.62", "22 -0.14", "43 0.15", "44 0.15", "48 0.15", "49 0.37", "50 0.15", "51 0.15" } }, { 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 { 1, 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 { "5", "1 1 acceptor", "1 17 hydrophobe", "1 2 donor", "6 12 14 15 16 18 19 rings", "6 2 16 18 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 2 } } }