@MOLECULE 4-[(z)-(3',6'-dihydroxy-5-isothiocyanato-3h-spiro[2-benzofuran-1,9'-xanthen]-3-ylidene)amino]estra-1,3,5(10)-triene-3,17-diol 48 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.1312 -7.3650 -0.8445 S.2 1 UNL1 -0.2490 2 O 8.8881 -0.0801 4.5964 O.3 1 UNL1 -0.1835 3 O -0.8757 0.3906 -2.1157 O.2 1 UNL1 -0.3810 4 O -1.8107 0.5833 0.5953 O.3 1 UNL1 -0.3344 5 O -5.2400 2.4672 0.4143 O.3 1 UNL1 -0.1274 6 O -6.3593 2.4928 5.0553 O.2 1 UNL1 -0.2991 7 O -5.0136 3.5445 -4.2414 O.2 1 UNL1 -0.3035 8 N 0.3308 -0.1599 0.3444 N.2 1 UNL1 -0.3235 9 N -1.6818 -5.3445 -0.4034 N.2 1 UNL1 -0.3461 10 C 7.7854 1.6992 -0.9489 C.ar 1 UNL1 -0.4290 11 C 6.9010 1.1531 0.1304 C.ar 1 UNL1 -0.1698 12 C 5.4723 0.9480 -0.0716 C.ar 1 UNL1 0.1543 13 C 4.7400 1.2314 -1.3746 C.ar 1 UNL1 0.0684 14 C 8.4440 0.2076 3.5708 C.1 1 UNL1 0.6066 15 C 6.9461 1.8945 -2.0574 C.ar 1 UNL1 0.0212 16 C 7.4331 0.8342 1.3073 C.3 1 UNL1 0.3680 17 C 5.7382 1.7074 -2.2271 C.ar 1 UNL1 -0.1149 18 C 7.9457 0.5326 2.4193 C.1 1 UNL1 -0.5489 19 C 4.5241 0.4918 0.7714 C.ar 1 UNL1 -0.1523 20 C 9.0893 1.9688 -0.9282 C.3 1 UNL1 0.4901 21 C 3.3882 1.0225 -1.5408 C.ar 1 UNL1 0.0086 22 C 3.2779 0.3040 0.6109 C.ar 1 UNL1 0.0989 23 C 2.4846 0.5013 -0.4623 C.ar 1 UNL1 -0.0634 24 C 2.5472 1.2104 -2.6482 C.2 1 UNL1 0.0930 25 C 1.0422 0.2733 -0.6227 C.2 1 UNL1 0.2044 26 C 1.3442 1.0356 -2.8511 C.2 1 UNL1 -0.2190 27 C 0.3004 0.5744 -2.0372 C.2 1 UNL1 0.4983 28 C -1.0070 -0.4454 0.3232 C.3 1 UNL1 0.5682 29 C -3.2696 0.1311 0.4351 C.3 1 UNL1 0.3955 30 C -1.6694 -1.6791 0.1715 C.ar 1 UNL1 -0.2901 31 C -3.1283 -1.3391 0.2829 C.ar 1 UNL1 -0.0351 32 C -3.9840 0.6445 1.5957 C.2 1 UNL1 -0.3584 33 C -3.7010 0.8729 -0.7499 C.2 1 UNL1 -0.3648 34 C -1.2024 -2.9504 -0.0543 C.ar 1 UNL1 -0.0887 35 C -3.8491 -2.4462 0.1735 C.ar 1 UNL1 -0.1426 36 C -4.8978 1.7647 1.5279 C.3 1 UNL1 0.2858 37 C -4.6121 1.9931 -0.6991 C.3 1 UNL1 0.2754 38 C -2.1018 -4.0661 -0.1704 C.ar 1 UNL1 0.1596 39 C -3.3764 -3.6280 -0.0251 C.ar 1 UNL1 0.0264 40 C -4.0792 0.3498 2.9521 C.2 1 UNL1 0.4261 41 C -3.3971 0.8763 -2.1087 C.2 1 UNL1 0.4688 42 C -5.4057 2.0046 2.7912 C.3 1 UNL1 -0.2230 43 C -4.7553 2.5108 -1.9713 C.3 1 UNL1 -0.2346 44 C -4.7862 0.9542 3.8407 C.3 1 UNL1 -0.3718 45 C -3.8488 1.6970 -2.9960 C.3 1 UNL1 -0.3787 46 C -5.7494 2.0155 4.1661 C.2 1 UNL1 0.5795 47 C -4.6838 2.8507 -3.3470 C.2 1 UNL1 0.5867 48 C -0.8059 -6.1422 -0.5887 C.1 1 UNL1 0.3489 @BOND 1 7 47 2 2 47 45 1 3 47 43 1 4 45 41 1 5 45 43 1 6 26 24 2 7 26 27 1 8 24 21 1 9 17 15 ar 10 17 13 ar 11 3 27 2 12 41 33 2 13 15 10 ar 14 27 25 1 15 43 37 1 16 21 13 ar 17 21 23 ar 18 13 12 ar 19 10 20 1 20 10 11 ar 21 1 48 2 22 33 37 1 23 33 29 1 24 37 5 1 25 25 23 1 26 25 8 2 27 48 9 2 28 23 22 ar 29 9 38 1 30 38 34 ar 31 38 39 ar 32 12 11 ar 33 12 19 ar 34 34 30 ar 35 39 35 ar 36 11 16 1 37 30 31 ar 38 30 28 1 39 35 31 ar 40 31 29 1 41 28 8 1 42 28 4 1 43 5 36 1 44 29 4 1 45 29 32 1 46 22 19 ar 47 16 18 1 48 36 32 1 49 36 42 1 50 32 40 2 51 18 14 3 52 42 44 1 53 42 46 1 54 40 44 1 55 14 2 1 56 44 46 1 57 46 6 2