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Showing structure for T3D1673: Methylene bis(4-cyclohexylisocyanate)
21202 -OEChem-10171907033D 41 42 0 0 0 0 0 0 0999 V2000 7.0017 -0.5542 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 0.6843 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -0.4616 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 0.4529 0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 0.4682 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -0.5780 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.1381 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 -0.5628 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 1.0079 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.6117 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -1.2378 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 0.0041 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 1.5842 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 0.2090 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -1.6516 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 0.6102 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -0.5094 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -0.5043 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 0.5653 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 1.3355 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 -1.3447 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -0.9969 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 0.5972 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.8835 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.4591 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.2066 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 1.7881 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 1.0285 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 1.4156 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -0.5471 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.1227 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.7831 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 0.7836 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 2.4907 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 1.8968 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 1.0988 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -0.4586 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -2.4685 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -2.0570 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 1.1883 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -0.9572 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 16 1 0 0 0 0 3 18 2 0 0 0 0 4 17 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21202 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 32 21 24 38 40 2 50 35 31 23 46 15 16 39 47 20 49 36 18 17 26 12 4 34 51 37 14 8 42 13 27 10 29 19 5 43 6 30 45 7 11 22 25 33 48 41 28 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.49 16 0.25 17 0.25 18 0.79 19 0.79 2 -0.49 3 -0.55 4 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 6 5 8 9 12 13 16 rings 6 6 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000052D200000001 > <PUBCHEM_MMFF94_ENERGY> 24.5647 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 9871456596823184958 10354089 29 14418132924409899948 106641 1 8790593810538372700 10670039 82 17676760977178445669 11089746 13 16917064460575105113 11315181 36 14764344967941482475 11796584 16 18408046230075220970 12390115 104 18042399137375172789 12403259 415 17385994092204916484 12516196 113 11312055452506413283 12815109 37 15482670173632273964 12916748 109 15864068754612284734 13533116 47 18188483575965794210 14251718 22 9943807785217173959 14251752 14 18412543176127856049 15183329 4 18412263913059075730 15537594 2 15574710313457696755 15788980 27 17988643021111621462 17834072 8 18411699880768607802 18186145 218 18115014307560256321 19489759 90 13830136083386511619 19784866 170 17095240307382643835 200 152 16702303455538451947 20645477 56 17967529073896591519 20645477 70 17131839741781986821 21267235 1 15864074251748456500 22224240 67 9151165442423617812 23035841 295 17530681009141694634 23402539 116 18334011713539155902 23536379 177 18411138026031846890 23557571 272 18187364298608215772 23559900 14 18261672675137998912 26918003 58 17632579370179733930 29717793 49 15339128943611635568 3009799 131 17561362868182396466 339767 52 15195283135826179511 347723 3 18412263921659559786 3545911 37 17095241414735191186 4325135 7 11963395150327511641 5104073 3 16371573746432804480 542803 24 16153423960775628307 59682541 35 11675174669812488261 59755656 215 18187366489305481690 59755656 520 18113614591215542515 633830 44 18114736165578212242 67856867 119 15194707047921189152 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 15.23 1.22 1.17 0.17 0.07 0 -0.47 2.21 -0.21 -0.23 0.15 -0.04 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 751.434 > <PUBCHEM_SHAPE_VOLUME> 209 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1673: Methylene bis(4-cyclohexylisocyanate)
