@MOLECULE (16alpha,17beta)-2,4-dinitroestra-1(10),2,4-triene-3,16,17-triol 49 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.4173 -0.6980 0.0598 C.3 1 UNL1 -0.1165 2 C -2.8901 -0.4711 0.3818 C.3 1 UNL1 -0.1485 3 C -0.6174 0.4884 0.6612 C.3 1 UNL1 -0.1045 4 C -3.3991 0.8189 -0.3271 C.3 1 UNL1 0.0461 5 C -4.9124 0.7397 0.0033 C.3 1 UNL1 0.0994 6 C -5.2509 -0.7795 -0.0866 C.3 1 UNL1 0.1018 7 C 1.6982 1.3977 0.4072 C.ar 1 UNL1 -0.0030 8 C -3.2272 0.8118 -1.8481 C.3 1 UNL1 -0.4450 9 H -6.5672 1.5009 -0.7527 H 1 UNL1 0.3199 10 H -6.2641 -1.9739 1.1365 H 1 UNL1 0.3195 11 H 5.4533 0.6353 -0.2777 H 1 UNL1 0.3861 12 C 2.7643 -1.1254 -0.0530 C.ar 1 UNL1 -0.2552 13 C 3.0782 1.2720 0.1745 C.ar 1 UNL1 -0.2921 14 C 3.6227 -0.0050 -0.0660 C.ar 1 UNL1 0.4038 15 O 3.2095 -3.3087 0.4988 O.2 1 UNL1 -0.4122 16 O 5.1144 2.3093 -0.0231 O.2 1 UNL1 -0.4689 17 C -3.9104 -1.5474 -0.0177 C.3 1 UNL1 -0.3423 18 C -1.1386 1.8355 0.1144 C.3 1 UNL1 -0.2749 19 C -0.8913 -1.9933 0.6808 C.3 1 UNL1 -0.2769 20 C -2.6581 2.0059 0.2912 C.3 1 UNL1 -0.2909 21 C 0.5525 -2.2265 0.2349 C.3 1 UNL1 -0.3158 22 O -5.6160 1.4578 -0.9813 O.3 1 UNL1 -0.5506 23 O -6.0477 -1.0270 1.0529 O.3 1 UNL1 -0.5719 24 O 4.9089 -0.2401 -0.2833 O.3 1 UNL1 -0.4080 25 C 0.8562 0.2978 0.4072 C.ar 1 UNL1 -0.1285 26 C 1.3951 -0.9943 0.2069 C.ar 1 UNL1 0.1958 27 O 3.9500 -2.5676 -1.3817 O.2 1 UNL1 -0.3508 28 O 3.3947 3.5292 0.3879 O.2 1 UNL1 -0.3585 29 N 3.3585 -2.4272 -0.3312 N.pl3 1 UNL1 0.6543 30 N 3.9027 2.4450 0.1822 N.pl3 1 UNL1 0.6689 31 H -1.2681 -0.7313 -1.0446 H 1 UNL1 0.1527 32 H -2.9838 -0.3234 1.4897 H 1 UNL1 0.1470 33 H -0.7735 0.4864 1.7729 H 1 UNL1 0.1532 34 H -5.1595 1.1490 1.0041 H 1 UNL1 0.1390 35 H -3.6601 -2.0053 -0.9873 H 1 UNL1 0.1506 36 H -3.9511 -2.3647 0.7183 H 1 UNL1 0.1492 37 H -0.6336 2.6762 0.6289 H 1 UNL1 0.1382 38 H -0.8762 1.9275 -0.9571 H 1 UNL1 0.1494 39 H -0.9553 -1.9483 1.7851 H 1 UNL1 0.1481 40 H -1.5226 -2.8522 0.3830 H 1 UNL1 0.1482 41 H -2.9898 2.9501 -0.1827 H 1 UNL1 0.1548 42 H -2.9082 2.1065 1.3633 H 1 UNL1 0.1401 43 H -5.8404 -1.0212 -0.9915 H 1 UNL1 0.1304 44 H 1.0145 -2.9932 0.9068 H 1 UNL1 0.1962 45 H 0.5586 -2.6979 -0.7763 H 1 UNL1 0.1758 46 H 1.2984 2.4058 0.5939 H 1 UNL1 0.1895 47 H -3.7330 -0.0423 -2.3107 H 1 UNL1 0.1475 48 H -3.6777 1.7154 -2.2865 H 1 UNL1 0.1679 49 H -2.1773 0.7852 -2.1521 H 1 UNL1 0.1415 @BOND 1 47 8 1 2 48 8 1 3 49 8 1 4 8 4 1 5 27 29 2 6 31 1 1 7 43 6 1 8 35 17 1 9 22 9 1 10 22 5 1 11 38 18 1 12 45 21 1 13 29 12 1 14 29 15 2 15 4 5 1 16 4 20 1 17 4 2 1 18 24 11 1 19 24 14 1 20 41 20 1 21 6 17 1 22 6 5 1 23 6 23 1 24 14 12 ar 25 14 13 ar 26 12 26 ar 27 16 30 2 28 17 2 1 29 17 36 1 30 5 34 1 31 1 2 1 32 1 3 1 33 1 19 1 34 18 20 1 35 18 37 1 36 18 3 1 37 13 30 1 38 13 7 ar 39 30 28 2 40 26 21 1 41 26 25 ar 42 21 19 1 43 21 44 1 44 20 42 1 45 2 32 1 46 40 19 1 47 7 25 ar 48 7 46 1 49 25 3 1 50 3 33 1 51 19 39 1 52 23 10 1