PC-Compounds ::= { { id { id cid 70394418 }, 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 }, element { cl, s, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 6, 13, 17, 7, 9, 14, 17, 6, 7, 24, 25, 8, 26, 27, 28, 29, 30, 31, 11, 12, 15, 16, 18, 15, 32, 16, 33, 14, 20, 21, 34, 35, 19, 19, 36, 37, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, planar { left 18, ltop 10, lbottom 36, right 19, rtop 37, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 70482, 10, -4 }, { -38535, 10, -4 }, { 47079, 10, -4 }, { -38916, 10, -4 }, { 67808, 10, -4 }, { 76195, 10, -4 }, { 53998, 10, -4 }, { 90922, 10, -4 }, { 33418, 10, -4 }, { 5611, 10, -4 }, { 26505, 10, -4 }, { 26429, 10, -4 }, { -53898, 10, -4 }, { -52082, 10, -4 }, { 12602, 10, -4 }, { 12525, 10, -4 }, { -31001, 10, -4 }, { -8884, 10, -4 }, { -16326, 10, -4 }, { -66638, 10, -4 }, { -63438, 10, -4 }, { -77707, 10, -4 }, { -7615, 10, -3 }, { 73035, 10, -4 }, { 66834, 10, -4 }, { 75219, 10, -4 }, { 48714, 10, -4 }, { 54969, 10, -4 }, { 96915, 10, -4 }, { 94862, 10, -4 }, { 92435, 10, -4 }, { 31538, 10, -4 }, { 31766, 10, -4 }, { 765, 10, -3 }, { 725, 10, -3 }, { -13905, 10, -4 }, { -11432, 10, -4 }, { -67929, 10, -4 }, { -62336, 10, -4 }, { -87658, 10, -4 }, { -84875, 10, -4 } }, y { { -24324, 10, -4 }, { -17991, 10, -4 }, { 11525, 10, -4 }, { 6906, 10, -4 }, { 557, 10, -4 }, { -1224, 10, -3 }, { -814, 10, -4 }, { -9322, 10, -4 }, { 10876, 10, -4 }, { 954, 10, -3 }, { 608, 10, -4 }, { 20476, 10, -4 }, { -1089, 10, -3 }, { 2538, 10, -4 }, { -59, 10, -4 }, { 19808, 10, -4 }, { -3005, 10, -4 }, { 8833, 10, -4 }, { -2244, 10, -4 }, { -16779, 10, -4 }, { 10326, 10, -4 }, { -8851, 10, -4 }, { 4528, 10, -4 }, { 8679, 10, -4 }, { 4003, 10, -4 }, { -16825, 10, -4 }, { -8986, 10, -4 }, { -3159, 10, -4 }, { -18473, 10, -4 }, { -2316, 10, -4 }, { -4902, 10, -4 }, { -6862, 10, -4 }, { 2849, 10, -3 }, { -8062, 10, -4 }, { 27371, 10, -4 }, { 1803, 10, -3 }, { -11581, 10, -4 }, { -27219, 10, -4 }, { 20788, 10, -4 }, { -13214, 10, -4 }, { 1054, 10, -3 } }, z { { 12318, 10, -4 }, { -4665, 10, -4 }, { -3721, 10, -4 }, { 2062, 10, -4 }, { 1152, 10, -4 }, { 421, 10, -4 }, { -5175, 10, -4 }, { 3046, 10, -4 }, { -2854, 10, -4 }, { -1076, 10, -4 }, { -9285, 10, -4 }, { 4465, 10, -4 }, { -1366, 10, -4 }, { 2078, 10, -4 }, { -8396, 10, -4 }, { 5352, 10, -4 }, { -1317, 10, -4 }, { -136, 10, -4 }, { -2439, 10, -4 }, { -1795, 10, -4 }, { 5199, 10, -4 }, { 1338, 10, -4 }, { 4792, 10, -4 }, { -408, 10, -3 }, { 11531, 10, -4 }, { -9479, 10, -4 }, { -115, 10, -4 }, { -15838, 10, -4 }, { 2452, 10, -4 }, { -4394, 10, -4 }, { 12956, 10, -4 }, { -15351, 10, -4 }, { 9499, 10, -4 }, { -13815, 10, -4 }, { 11115, 10, -4 }, { 2796, 10, -4 }, { -508, 10, -3 }, { -4483, 10, -4 }, { 7912, 10, -4 }, { 1067, 10, -4 }, { 7198, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432223200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 611858, 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 { 25444, 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 17131829893975994512", "100830 39 18338234856741513397", "10299344 5 18333733520202289302", "10429389 143 12679188172435080587", "106641 1 12967127229212411061", "10670039 82 16226041167978543325", "11315181 36 17632585985204687233", "11456790 92 17845948402786847051", "11524674 6 17131835395692178895", "11719270 70 17918278649453648350", "12592606 108 18409728473647782674", "13540713 4 16628293000650110396", "13668630 136 16660646293173262611", "13685833 64 18411419514479028404", "13885169 127 18410292484568928277", "14123256 10 8070027766101385814", "14216079 64 18408040689588085586", "14251764 18 18341896315753873564", "14251764 46 17846500331400433613", "14344974 52 12613049309850965182", "14428016 204 12895061960421568002", "15183329 4 18342466945013750969", "15198563 99 16081359714071016646", "15301273 46 17131839738183293060", "15475509 35 18337658743108235394", "15690457 1 18409445882791854298", "15706992 2 13254793590786469242", "17093844 174 14189580737470177127", "1754911 235 8214144053583673682", "1818759 1 18409173195255083726", "19301679 30 18057889044502449246", "19841028 212 18188768333073362514", "20105231 36 15068627084735947937", "2026 5 17314498237868528466", "20735858 18 17203610385192450596", "21095086 128 17095526219007862803", "21150785 3 11386368136450401862", "21267235 1 18408324393004047884", "21315759 40 18334300867912311861", "21315763 28 18340769334063930877", "21792934 111 18060693992716759016", "22224240 67 14549017680489433588", "23035841 295 18408324397325057735", "23522609 53 18192744251937636188", "23559900 14 18057882631847465545", "23569943 247 18041836203757693475", "23576562 1 11314896612064515394", "246663 6 17530967981623803112", "28498 318 18260827085691247198", "3004659 81 18411420643723514273", "33532 11 18187362117281884690", "335352 9 18342460369482183300", "4073 2 18190463963610079466", "4214541 1 18201162148315645973", "5104073 3 17845659290482544795", "559249 180 18343021112444977799", "59682541 52 14346069790665786664", "59755656 520 18040713719104048883", "6438161 24 18260825999797841778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4682, 10, -1 }, { 2769, 10, -2 }, { 199, 10, -2 }, { 85, 10, -2 }, { 1461, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { 1382, 10, -2 }, { -489, 10, -2 }, { 14, 10, -1 }, { -42, 10, -2 }, { 56, 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 { 976063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 46, 37, 28, 18, 14, 25, 63, 20, 55, 29, 26, 60, 67, 61, 9, 1, 78, 38, 31, 23, 36, 68, 24, 5, 62, 15, 35, 10, 12, 65, 58, 47, 21, 32, 30, 13, 51, 54, 44, 27, 42, 43, 73, 76, 19, 39, 50, 3, 33, 57, 70, 17, 34, 52, 79, 40, 59, 8, 69, 64, 22, 71, 4, 74, 16, 77, 45, 49, 6, 53, 48, 56, 11, 75, 66, 72, 41, 7 } } } } }, 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 -0.29", "10 0.03", "11 -0.15", "12 -0.15", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 0.33", "18 -0.18", "19 -0.11", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "6 0.29", "7 0.28", "9 0.08" } }, { 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 { 6, 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 2 4 13 14 17 rings", "6 13 14 20 21 22 23 rings", "6 9 10 11 12 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }