REMARK Name = BDB038061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.629 1.621 -0.088 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.019 0.231 0.102 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.957 -0.541 0.929 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.465 -0.319 0.572 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.586 0.572 -0.594 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -0.233 1.880 -0.441 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.779 2.923 -1.193 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.454 4.229 -1.529 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.590 5.356 -2.158 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.141 4.587 -1.354 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.196 3.747 -0.893 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.574 2.498 -0.580 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.844 2.077 -0.714 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.124 2.488 -1.340 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.504 2.838 -2.215 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.348 -1.804 -1.537 0.00 0.00 +0.260 C ATOM 17 C LIG 1 -9.930 -2.646 -0.319 0.00 0.00 +0.260 C ATOM 18 O LIG 1 -10.599 -3.618 0.039 0.00 0.00 -0.271 OA ATOM 19 N LIG 1 -8.769 -2.247 0.325 0.00 0.00 -0.268 N ATOM 20 C LIG 1 -8.300 -3.017 1.466 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -8.076 -1.079 -0.089 0.00 0.00 +0.078 A ATOM 22 C LIG 1 -8.528 -0.344 -1.185 0.00 0.00 +0.145 A ATOM 23 C LIG 1 -7.865 0.822 -1.589 0.00 0.00 +0.070 A ATOM 24 C LIG 1 -6.720 1.280 -0.928 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -6.284 0.554 0.180 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.942 -0.614 0.589 0.00 0.00 +0.029 A ATOM 27 O LIG 1 -9.620 -0.659 -1.937 0.00 0.00 -0.478 OA BRANCH 16 28 ATOM 28 C LIG 1 -11.825 -1.394 -1.410 0.00 0.00 +0.063 C BRANCH 28 29 ATOM 29 C LIG 1 -12.050 -0.340 -0.322 0.00 0.00 +0.100 C BRANCH 29 33 ATOM 30 C LIG 1 -15.030 1.571 0.989 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.705 1.075 0.717 0.00 0.00 -0.318 N ATOM 32 H LIG 1 -12.982 1.230 1.406 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -13.494 0.117 -0.257 0.00 0.00 +0.213 C ATOM 34 O LIG 1 -14.379 -0.306 -0.992 0.00 0.00 -0.276 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.360 -1.512 0.625 0.00 0.00 +0.019 C ATOM 36 C LIG 1 1.129 -2.269 1.961 0.00 0.00 +0.028 C ATOM 37 C LIG 1 1.032 -2.480 -0.538 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 2.880 -1.070 0.525 0.00 0.00 +0.012 C ATOM 39 C LIG 1 3.291 -0.052 1.613 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.729 0.432 1.418 0.00 0.00 +0.105 C ATOM 41 N LIG 1 5.649 -0.722 1.386 0.00 0.00 -0.330 N ATOM 42 C LIG 1 5.328 -1.705 0.342 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.904 -2.229 0.546 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.999 -0.346 1.522 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.950 -0.511 0.502 0.00 0.00 +0.037 A ATOM 46 C LIG 1 9.251 -0.111 0.747 0.00 0.00 +0.051 A ATOM 47 C LIG 1 10.423 -0.144 -0.123 0.00 0.00 +0.255 C ATOM 48 N LIG 1 11.472 0.341 0.611 0.00 0.00 -0.222 N ATOM 49 C LIG 1 11.065 0.747 1.855 0.00 0.00 +0.254 C ATOM 50 O LIG 1 11.720 1.261 2.741 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 10.404 -0.521 -1.279 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.641 0.437 1.952 0.00 0.00 +0.050 A ATOM 53 C LIG 1 8.752 0.614 2.987 0.00 0.00 +0.015 A ATOM 54 C LIG 1 7.428 0.213 2.760 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 12.801 0.620 0.088 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.742 1.871 -0.797 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.867 2.730 -0.713 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.790 2.027 -1.679 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.761 2.856 -2.257 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.781 1.123 -1.978 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.617 1.366 -2.843 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.820 -0.140 -1.147 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.428 -0.540 -0.682 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10