REMARK VINA RESULT: -3.3 2.617 8.316 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -9.192 -3.603 4.273 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -6.219 -3.453 8.544 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -4.647 -2.099 2.385 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.504 -1.390 3.570 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.121 -2.196 2.421 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.926 -2.068 4.875 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.253 -2.204 3.790 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.433 -2.283 4.943 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.646 -2.397 3.942 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -5.014 -2.631 6.175 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.218 -2.787 5.173 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -6.394 -2.887 6.291 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -8.633 -3.224 5.293 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -6.963 -3.287 7.584 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.296 -3.378 6.619 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -8.428 -3.454 7.728 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -10.681 -3.540 6.852 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -8.903 -3.715 9.026 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -11.125 -3.799 8.169 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -10.255 -3.896 9.246 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.149 -0.942 1.668 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.749 -1.231 0.381 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.967 -2.635 0.171 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.810 -3.412 -0.161 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.093 -2.846 -1.403 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.264 -4.855 -0.387 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.742 -1.372 -1.123 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.028 -0.603 -0.818 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.920 -2.922 -2.577 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.702 -2.358 -2.428 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.060 -0.732 -2.254 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -2.072 -0.988 -2.237 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.415 -1.152 -3.119 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -0.974 -1.430 3.391 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -0.206 -1.576 4.351 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.395 -1.254 1.994 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.528 0.104 1.577 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -0.918 0.586 2.334 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -2.943 -0.032 3.581 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.709 0.089 2.991 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -7.451 -2.185 2.852 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -7.492 -1.227 2.675 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.161 -2.758 7.244 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -3.512 -2.017 7.221 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -11.782 -3.496 6.048 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -12.072 -4.443 5.042 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11