PC-Compounds ::= { { id { id cid 70611627 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 21 }, aid2 { 12, 19, 42, 19, 20, 6, 7, 11, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 10, 29, 30, 31, 32, 12, 13, 15, 16, 33, 15, 16, 17, 35, 36, 18, 19, 34, 20, 37, 38, 21, 39, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 14, top 18, bottom 19, below 34, 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 }, conformers { { x { { -14656, 10, -4 }, { 4402, 10, -3 }, { 2599, 10, -3 }, { 32968, 10, -4 }, { -29753, 10, -4 }, { -34328, 10, -4 }, { -36828, 10, -4 }, { -49531, 10, -4 }, { -52021, 10, -4 }, { -56517, 10, -4 }, { -14651, 10, -4 }, { -7138, 10, -4 }, { -8297, 10, -4 }, { 1308, 10, -3 }, { 6727, 10, -4 }, { 5567, 10, -4 }, { 27902, 10, -4 }, { 35239, 10, -4 }, { 32265, 10, -4 }, { 368, 10, -2 }, { 43162, 10, -4 }, { -33391, 10, -4 }, { -31066, 10, -4 }, { -29735, 10, -4 }, { -33993, 10, -4 }, { -33743, 10, -4 }, { -52805, 10, -4 }, { -525, 10, -2 }, { -56731, 10, -4 }, { -55438, 10, -4 }, { -54363, 10, -4 }, { -67371, 10, -4 }, { -13903, 10, -4 }, { 31779, 10, -4 }, { 12571, 10, -4 }, { 10285, 10, -4 }, { 45388, 10, -4 }, { 30066, 10, -4 }, { 53115, 10, -4 }, { 36896, 10, -4 }, { 44136, 10, -4 }, { 46641, 10, -4 } }, y { { 6284, 10, -4 }, { -22782, 10, -4 }, { -2711, 10, -3 }, { 22168, 10, -4 }, { 1141, 10, -4 }, { 12357, 10, -4 }, { -12113, 10, -4 }, { 13872, 10, -4 }, { -10497, 10, -4 }, { 692, 10, -4 }, { -373, 10, -4 }, { 1763, 10, -4 }, { -4004, 10, -4 }, { -3369, 10, -4 }, { 265, 10, -4 }, { -5505, 10, -4 }, { -497, 10, -3 }, { 442, 10, -3 }, { -19366, 10, -4 }, { 18641, 10, -4 }, { 28485, 10, -4 }, { 401, 10, -3 }, { 1037, 10, -3 }, { 21876, 10, -4 }, { -19812, 10, -4 }, { -15843, 10, -4 }, { 17442, 10, -4 }, { 21488, 10, -4 }, { -19925, 10, -4 }, { -8335, 10, -4 }, { -2143, 10, -4 }, { 1994, 10, -4 }, { -572, 10, -3 }, { -2989, 10, -4 }, { 1939, 10, -4 }, { -8293, 10, -4 }, { 694, 10, -4 }, { 4846, 10, -4 }, { 24956, 10, -4 }, { 29589, 10, -4 }, { 38215, 10, -4 }, { -3199, 10, -3 } }, z { { -2905, 10, -3 }, { -4451, 10, -4 }, { 8575, 10, -4 }, { -8009, 10, -4 }, { -2547, 10, -4 }, { 6942, 10, -4 }, { 778, 10, -4 }, { 6879, 10, -4 }, { 738, 10, -4 }, { 10089, 10, -4 }, { -2627, 10, -4 }, { -14185, 10, -4 }, { 9249, 10, -4 }, { -1991, 10, -4 }, { -13867, 10, -4 }, { 9567, 10, -4 }, { -1624, 10, -4 }, { 833, 10, -3 }, { 1471, 10, -4 }, { 3132, 10, -4 }, { 12602, 10, -4 }, { -1246, 10, -3 }, { 17227, 10, -4 }, { 3996, 10, -4 }, { -6506, 10, -4 }, { 10623, 10, -4 }, { -2964, 10, -4 }, { 14178, 10, -4 }, { 3743, 10, -4 }, { -9459, 10, -4 }, { 20464, 10, -4 }, { 9322, 10, -4 }, { 18395, 10, -4 }, { -11724, 10, -4 }, { -22887, 10, -4 }, { 18949, 10, -4 }, { 102, 10, -2 }, { 17976, 10, -4 }, { 15414, 10, -4 }, { 21485, 10, -4 }, { 7708, 10, -4 }, { -2313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043572AB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 426247, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30507, 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 { "10165383 225 18188780564960379396", "11132069 177 17603581950273475239", "11405975 8 18341334401056388819", "12107183 9 17836370341658016467", "12236239 1 17489303101334186570", "12403259 118 17774717550713312033", "12553582 1 16298111969077666531", "12596602 18 18341337756037881035", "12633257 1 17386839694241268096", "12670546 56 18412544297667980795", "12892183 10 18409172125586161139", "12895836 83 16342857810114419688", "13167823 11 18413389817730877515", "13533116 47 18408890620365662859", "13583140 156 18201990049878816833", "13675066 3 17894918404056057241", "13955234 65 18411698790459241146", "14252887 29 17603304847336147027", "14289901 80 18341328976438866891", "14341114 176 18413114952792835409", "14341114 328 18342459278829651689", "14739800 52 17988353862423095040", "14849402 71 18411136983352489096", "15142526 21 18054219110216107744", "15342168 16 18264489662361832484", "15806764 133 18042116570954120556", "15842332 3 17559648772778797126", "15848702 151 18260548905223594719", "15880784 105 18412269441320666091", "16752209 62 15195298494660956747", "17349148 13 14129049301380801817", "17844677 252 18340775849365782393", "1813 80 16877666760023386495", "18186145 218 18260543390306251554", "18222031 100 16732710449900106711", "18785283 64 18333726945161377064", "19377110 9 18129644430712134243", "21065198 48 18342460344213370073", "21756936 100 17701529835037280724", "22182313 1 17459169842122990967", "23227448 37 17487332892060941541", "23402539 116 17988637438376914093", "23557571 272 17385998455685687869", "23559900 14 18059018267632869062", "31174 14 18335415725911722206", "314173 85 17095244705186464469", "3286 77 18262520286638465390", "34797466 226 17560531715065589069", "3633792 109 18261097570981050695", "4072396 5 15430304850449741737", "4340502 62 18339363079502398755", "474 4 18263364848912923528", "5104073 3 18410863148784358259", "59755656 520 18199743829612647916", "6049 1 17896308139308518340", "621550 34 18114170965151540276", "633830 44 18060137613667187407", "6913067 236 17604975074355294279", "77779 3 18413672400803460179", "8272917 22 18342461435061392106", "9971528 1 17894918420871903909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41643, 10, -2 }, { 1122, 10, -2 }, { 235, 10, -2 }, { 162, 10, -2 }, { 683, 10, -2 }, { 18, 10, -2 }, { 135, 10, -2 }, { 201, 10, -2 }, { -4, 10, 0 }, { -396, 10, -2 }, { -69, 10, -2 }, { 49, 10, -2 }, { 38, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 854901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2398, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 126, 37, 52, 84, 51, 74, 14, 42, 3, 97, 106, 124, 89, 90, 35, 113, 109, 64, 111, 33, 95, 103, 59, 75, 122, 47, 53, 17, 19, 78, 22, 101, 121, 81, 40, 57, 125, 28, 8, 58, 107, 56, 119, 114, 43, 98, 85, 128, 83, 82, 71, 92, 61, 91, 99, 26, 70, 66, 23, 55, 87, 25, 13, 86, 27, 104, 115, 34, 110, 45, 60, 88, 30, 63, 112, 102, 38, 50, 80, 11, 41, 9, 96, 46, 24, 100, 108, 127, 62, 18, 69, 10, 120, 12, 79, 105, 32, 73, 93, 31, 118, 21, 116, 49, 20, 39, 4, 65, 7, 48, 67, 54, 123, 6, 72, 76, 36, 94, 77, 29, 5, 117, 16, 44, 68, 15, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.18", "11 -0.14", "12 0.18", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.2", "18 0.06", "19 0.66", "2 -0.65", "20 0.45", "21 0.06", "3 -0.57", "33 0.15", "35 0.15", "36 0.15", "4 -0.57", "42 0.5", "5 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 19 anion", "6 11 12 13 14 15 16 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 3 } } }