REMARK Name = BDB038254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.908 -1.458 -1.558 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.618 -0.185 -1.496 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.688 0.989 -1.826 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.730 0.736 -1.287 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -1.303 -0.508 -1.998 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.250 -1.533 -2.433 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.721 -3.579 -0.851 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.186 -4.845 -1.048 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.077 -6.296 -0.808 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.875 -4.891 -1.450 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.118 -3.796 -1.647 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.685 -2.599 -1.426 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.968 -2.473 -1.039 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.091 -3.465 -0.493 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.338 -4.194 0.169 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.245 -0.592 1.071 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.985 0.717 0.367 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.888 1.558 0.363 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.735 0.918 -0.233 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.780 -0.154 -0.321 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.056 -1.367 0.325 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.143 -2.438 0.272 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.929 -2.338 -0.418 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.684 -1.149 -1.098 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.584 -0.072 -1.046 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.308 -1.550 1.049 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.459 2.235 -0.851 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.269 2.445 -2.131 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.633 3.409 0.124 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.475 -0.685 1.694 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 11.824 -1.899 2.347 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.227 -0.396 3.161 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.852 -0.602 2.793 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.382 0.087 2.209 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.243 -1.832 2.911 0.00 0.00 +0.250 C ATOM 36 O LIG 1 13.778 -2.808 3.432 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 -1.708 1.939 -1.343 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.497 3.026 -2.386 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -1.174 3.312 -0.953 0.00 0.00 +0.024 C BRANCH 37 40 ATOM 40 N LIG 1 -3.109 1.711 -0.896 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -4.063 1.197 -1.864 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -5.473 1.656 -1.481 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -5.796 1.419 0.011 0.00 0.00 +0.021 C ATOM 44 C LIG 1 -4.683 0.636 0.722 0.00 0.00 +0.023 C ATOM 45 C LIG 1 -3.308 1.269 0.481 0.00 0.00 +0.085 C BRANCH 43 46 ATOM 46 C LIG 1 -7.151 0.755 0.217 0.00 0.00 -0.043 A ATOM 47 C LIG 1 -8.126 1.398 0.999 0.00 0.00 +0.017 A ATOM 48 C LIG 1 -9.341 0.760 1.164 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -10.539 1.176 1.890 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -11.458 0.171 1.743 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -10.980 -0.828 0.943 0.00 0.00 +0.254 C ATOM 52 O LIG 1 -11.542 -1.840 0.569 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -10.656 2.243 2.460 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.611 -0.465 0.587 0.00 0.00 +0.049 A ATOM 55 C LIG 1 -8.681 -1.132 -0.181 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -7.440 -0.511 -0.360 0.00 0.00 +0.005 A BRANCH 50 57 ATOM 57 C LIG 1 -12.811 0.245 2.278 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -13.113 -1.008 3.097 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -12.419 -1.362 4.050 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -14.183 -1.770 2.694 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -14.352 -2.603 3.240 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.809 -1.748 1.474 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -15.612 -2.627 1.167 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -14.427 -0.642 0.522 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.888 0.578 1.247 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 4 37 TORSDOF 11