REMARK Name = BDB038255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.758 -0.527 -1.649 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.422 -0.999 -2.021 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.062 -2.101 -1.075 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.321 -1.834 0.386 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.850 -1.674 0.516 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.571 -1.394 -0.806 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.447 1.025 -3.463 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.804 1.531 -4.581 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.614 2.373 -5.841 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.448 1.325 -4.636 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.754 0.662 -3.689 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.437 0.171 -2.643 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.762 0.350 -2.516 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.842 1.241 -3.298 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.326 1.044 -4.165 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.112 0.298 -0.340 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.583 0.402 1.072 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.387 0.357 2.004 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.200 0.546 1.261 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.314 0.719 0.143 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.836 0.652 -1.156 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.003 0.811 -2.283 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.630 1.035 -2.149 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.124 1.144 -0.855 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.944 0.982 0.270 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.261 0.423 -1.369 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.693 0.577 2.653 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.031 -0.696 3.445 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.127 1.839 3.401 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.477 0.085 -0.455 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.044 -0.040 -1.748 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -16.651 -0.235 -2.917 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -15.218 -0.084 -2.855 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -14.787 0.544 -3.520 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -14.540 -0.363 -1.679 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -15.087 -0.845 -0.690 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.403 -0.599 0.982 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.871 -0.626 0.847 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 2.477 -1.718 1.620 0.00 0.00 +0.085 C ATOM 40 C LIG 1 3.981 -1.777 1.359 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.691 -0.463 1.721 0.00 0.00 -0.010 C ATOM 42 C LIG 1 6.170 -0.512 1.285 0.00 0.00 +0.112 C ATOM 43 N LIG 1 6.894 0.295 2.272 0.00 0.00 -0.329 N ATOM 44 C LIG 1 6.062 0.576 3.440 0.00 0.00 +0.106 C ATOM 45 C LIG 1 4.807 -0.274 3.244 0.00 0.00 +0.027 C ATOM 46 C LIG 1 3.955 0.713 1.045 0.00 0.00 +0.024 C ATOM 47 C LIG 1 2.437 0.669 1.261 0.00 0.00 +0.085 C BRANCH 43 48 ATOM 48 C LIG 1 8.264 0.459 2.232 0.00 0.00 +0.030 A ATOM 49 C LIG 1 9.005 0.135 1.080 0.00 0.00 +0.037 A ATOM 50 C LIG 1 10.383 0.266 1.105 0.00 0.00 +0.051 A ATOM 51 C LIG 1 11.379 -0.007 0.070 0.00 0.00 +0.255 C ATOM 52 N LIG 1 12.605 0.212 0.634 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.487 0.666 1.921 0.00 0.00 +0.254 C ATOM 54 O LIG 1 13.360 0.941 2.724 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 11.109 -0.344 -1.067 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 11.059 0.708 2.220 0.00 0.00 +0.050 A ATOM 57 C LIG 1 10.390 1.074 3.364 0.00 0.00 +0.015 A ATOM 58 C LIG 1 8.991 0.956 3.351 0.00 0.00 +0.024 A BRANCH 52 59 ATOM 59 C LIG 1 13.883 0.136 -0.061 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.052 1.392 -0.926 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.629 2.501 -0.609 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 14.763 1.221 -2.086 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.966 2.074 -2.595 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 14.609 0.138 -2.910 0.00 0.00 +0.219 C ATOM 65 O LIG 1 14.939 0.198 -4.091 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.915 -1.067 -2.320 0.00 0.00 +0.098 C ATOM 67 C LIG 1 14.135 -1.171 -0.819 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11