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Showing structure for CHEM045500: bis(2,4-dichloro-5-nitrophenyl) carbonate
3016080 -OEChem-10101916283D 30 31 0 0 0 0 0 0 0999 V2000 -2.2331 3.3104 -0.0555 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 3.3120 -0.0655 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 0.0517 1.5144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 0.0467 1.5230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 0.8417 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 0.8446 -1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 0.3310 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -3.0311 -0.5995 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0364 -3.0331 -0.5988 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7254 -2.3096 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -2.3138 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 -2.1147 0.0065 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6384 -2.1175 0.0089 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3059 0.6684 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 0.6655 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -0.8063 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -0.8077 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -0.6004 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -0.5997 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 1.7314 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 1.7316 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 0.2567 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.2541 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 1.5256 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 1.5237 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 0.6385 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -1.4060 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -1.3995 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 2.3554 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 2.3527 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M CHG 4 8 -1 9 -1 12 1 13 1 M END > <PUBCHEM_COMPOUND_CID> 3016080 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 78 65 90 80 96 77 63 62 54 27 91 56 34 84 97 6 10 60 2 95 83 42 68 33 86 53 61 3 19 66 37 64 14 17 4 69 28 48 67 81 93 15 79 75 30 23 70 11 72 85 41 46 40 8 20 31 5 36 82 7 12 24 92 59 76 26 43 49 52 21 25 55 39 73 35 87 71 16 9 44 22 29 38 18 32 89 13 45 51 57 88 50 94 58 47 74 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 -0.52 11 -0.52 12 0.91 13 0.91 14 0.08 15 0.08 16 0.13 17 0.13 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 0.18 23 0.18 24 -0.15 25 -0.15 26 0.87 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 4 -0.18 5 -0.23 6 -0.23 7 -0.57 8 -0.52 9 -0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 10 acceptor 1 11 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 1 9 anion 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 002E059000000001 > <PUBCHEM_MMFF94_ENERGY> 101.3329 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.76 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18271813367195139453 10670039 82 9943535110628803747 11405975 8 18342742901184605977 12107183 9 18196662800078391905 12403259 226 18408600357601437252 12596602 18 17489586788082197394 12633257 1 18130521772793712689 12892183 10 18271800216527765348 12925494 130 17980763740725796313 13167823 11 18409729560237247403 13533116 47 18335144236454406321 13583140 156 17917132962279083420 13668630 136 15068342315128904977 14211702 104 18041568056486520979 14251751 18 18410854352211462874 14341114 176 18342461408980572824 14420673 8 18123757456642374270 14849402 71 18267862981780799184 14950920 106 18059860562554387961 15188451 53 18260540160733347085 15250474 111 18199180870447397559 15348495 7 18272929431647869584 15475509 84 17487895610787808320 15799311 1 18263945335317748926 17349148 13 16950566579530522385 17492 89 18410855468908013566 17780758 139 18411133606779680561 17844677 252 18412268302679617536 17857418 61 18408881858431821439 17959699 21 9727635007482773206 1813 80 17385448712793859236 19377110 9 18057879332563372244 20028762 73 18409164454284967066 21065198 57 18411981330065718261 21065199 12 18342452625920158652 21792934 111 18411421683955147089 21859007 373 17971752165047490061 23522609 53 17970376770400842868 23559900 14 18410282619229639309 312425 54 18341337725445530635 3633792 109 18266448825301277157 5104073 3 18273496758151983544 56633871 153 18411143519928300545 5924683 9 18272085041763420951 636775 8 18122346780206103382 7970288 3 18049443935934208027 8863177 126 18410577241364902846 9709674 26 18334298707522597970 > <PUBCHEM_SHAPE_MULTIPOLES> 491.5 15.47 3.35 1.13 0.15 0.2 0.14 8.46 6.65 0 -0.28 -0.01 -0.04 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1031.666 > <PUBCHEM_SHAPE_VOLUME> 279.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045500: bis(2,4-dichloro-5-nitrophenyl) carbonate
