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Showing structure for CHEM009079: 2-Oxiranemethanamine, N,N'-[1,4-phenylenebis[(1-methylethylidene)-4,1-phenylene]]bis[N-(2-oxiranylmethyl)-
113616 -OEChem-10091916573D 86 92 0 1 0 0 0 0 0999 V2000 3.8953 4.0007 2.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 1.8132 -0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 4.0019 -2.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 1.8142 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 1.7542 0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 1.7550 -0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 2.8470 1.8819 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7913 1.2589 -0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0570 2.8480 -1.8805 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7913 1.2597 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0550 3.0116 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 1.6682 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 3.0123 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 1.6694 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 2.8422 3.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 2.2557 -1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 2.8439 -3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0407 2.2561 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -2.8609 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -2.8615 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 0.6253 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 0.6257 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -1.6080 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -1.6083 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -2.8616 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -2.8622 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -0.6558 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 -0.6551 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 0.7896 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 0.7894 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -1.7723 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -1.7720 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -0.3270 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -0.3275 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -4.2007 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -2.8599 -2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -4.2010 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -2.8610 2.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -2.8624 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -2.8627 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -2.8610 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.8614 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 2.3222 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 0.2192 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 2.3227 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6589 0.2198 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 3.7779 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 3.4142 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 2.6345 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 0.9731 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 3.7789 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 3.4142 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5716 2.6359 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4370 0.9747 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 2.8804 3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 2.2865 4.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 3.2689 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 1.8983 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 2.2882 -4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 2.8825 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0507 1.8984 2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 3.2693 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -0.8286 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3289 -0.8274 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.7662 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 1.7658 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -2.7417 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -2.7412 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.1774 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -0.1784 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 -4.2938 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -4.3106 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -5.0621 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -2.8477 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -3.7569 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -1.9855 -3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -4.2940 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -4.3105 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -5.0628 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -1.9870 3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -3.7583 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -2.8485 3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -2.8586 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -2.8626 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -2.8597 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -2.8568 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 44 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 28 2 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 23 33 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 39 2 0 0 0 0 25 41 1 0 0 0 0 26 40 2 0 0 0 0 26 42 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 34 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 40 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 42 2 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 113616 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 4 5 6 2 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 62 1 -0.3 10 -0.05 11 0.46 12 0.46 13 0.46 14 0.46 15 -0.05 16 -0.05 17 -0.05 18 -0.05 19 0.29 2 -0.3 20 0.29 21 0.1 22 0.1 23 -0.14 24 -0.14 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.3 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 39 -0.15 4 -0.3 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.84 55 0.1 56 0.1 57 0.1 58 0.1 59 0.1 6 -0.84 60 0.1 61 0.1 62 0.1 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.05 70 0.15 8 -0.05 83 0.15 84 0.15 85 0.15 86 0.15 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 16.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 3 19 35 36 hydrophobe 3 20 37 38 hydrophobe 6 21 23 27 29 31 33 rings 6 22 24 28 30 32 34 rings 6 25 26 39 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0001BBD000000001 > <PUBCHEM_MMFF94_ENERGY> 171.1543 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10930396 42 17240769493529945209 11146346 40 17632000980674089577 11621639 148 18187094971149217921 11828042 207 17203316832219793361 12925494 130 18341050800060395275 13008946 113 18333737919167101446 13947947 63 17531790416548194162 14739800 52 18115017507606843563 15082195 135 17774723069477483435 15320295 198 18342466971485187790 15406563 190 17458618952992404341 15776043 110 16660362592897681965 19053607 189 18267301122163027888 20737093 193 15330617818018363817 21033648 144 18411143532507728383 21033648 29 18041010535076537467 21133410 127 17550374585810898928 3388396 114 17560530516648135104 4112364 45 18114738235626466138 437795 96 18337664308304720924 6176135 31 18333735745011920285 > <PUBCHEM_SHAPE_MULTIPOLES> 830.9 24.09 6.37 2.53 0.01 1.03 0 -28.65 0 -0.01 0 0 -2.1 5.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1775.65 > <PUBCHEM_SHAPE_VOLUME> 461 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009079: 2-Oxiranemethanamine, N,N'-[1,4-phenylenebis[(1-methylethylidene)-4,1-phenylene]]bis[N-(2-oxiranylmethyl)-
