@MOLECULE 3,17-dihydroxyestra-1,3,5(10),16-tetraene-16-diazonium 22 24 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.8432 -1.4056 0.0186 O.2 1 UNL1 -0.5289 2 O -6.4623 -0.7562 0.1148 O.2 1 UNL1 -0.2772 3 N 4.6648 1.2317 0.0388 N.3 1 UNL1 0.3691 4 N 5.6181 1.8275 0.0595 N.3 1 UNL1 -0.0122 5 C 1.1444 1.5040 -0.0125 C.1 1 UNL1 -0.1354 6 C 2.5747 -1.8897 -0.0177 C.2 1 UNL1 -0.6006 7 C -0.2444 1.4742 -0.0236 C.ar 1 UNL1 0.2587 8 C -0.8322 0.0993 -0.0266 C.ar 1 UNL1 -0.0531 9 C 1.2607 -1.4228 -0.0215 C.1 1 UNL1 0.0140 10 C 0.1715 -0.8768 -0.0248 C.1 1 UNL1 -0.0941 11 C 2.3091 1.1336 -0.0002 C.1 1 UNL1 0.0697 12 C -1.2597 2.3625 -0.0287 C.ar 1 UNL1 -0.1968 13 C 3.7109 -0.9583 0.0057 C.2 1 UNL1 0.5975 14 C -2.1957 -0.1128 -0.0264 C.ar 1 UNL1 0.1440 15 C 2.8049 -3.2161 -0.0359 C.2 1 UNL1 0.6299 16 C 3.5505 0.5161 0.0140 C.3 1 UNL1 -0.3233 17 C -2.5101 2.1527 -0.0336 C.ar 1 UNL1 0.1756 18 C -3.2395 1.0084 -0.0283 C.ar 1 UNL1 -0.2757 19 C -2.9631 -1.2856 -0.0200 C.2 1 UNL1 -0.1318 20 C -4.6482 0.8665 -0.0370 C.3 1 UNL1 0.1873 21 C -4.1805 -1.4834 -0.0082 C.2 1 UNL1 -0.1452 22 C -5.2880 -0.5595 0.0329 C.2 1 UNL1 0.3284 @BOND 1 20 18 1 2 20 22 1 3 15 6 2 4 17 12 ar 5 17 18 ar 6 12 7 ar 7 18 14 ar 8 8 14 ar 9 8 10 1 10 8 7 ar 11 14 19 1 12 10 9 3 13 7 5 1 14 9 6 1 15 19 21 2 16 6 13 1 17 5 11 3 18 21 22 1 19 11 16 1 20 13 16 1 21 13 1 2 22 16 3 1 23 22 2 2 24 3 4 1