REMARK Name = BDB038034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.086 -0.521 2.918 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.835 -1.113 3.396 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.341 -0.777 2.452 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.151 -1.144 1.029 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 1.285 -1.244 0.685 0.00 0.00 +0.104 C ATOM 6 C LIG 1 2.196 -0.278 1.479 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.545 -0.811 3.827 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.467 -1.362 5.099 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.847 -1.749 6.048 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.202 -1.609 5.570 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.083 -1.349 4.868 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.224 -0.814 3.644 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.428 -0.536 3.119 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.824 -0.511 3.288 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.483 -1.242 3.538 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.564 0.964 -1.327 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.685 2.014 -1.966 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.102 2.612 -2.961 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.439 2.262 -1.393 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.591 3.274 -2.005 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.995 1.580 -0.222 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.826 0.617 0.360 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.415 -0.069 1.517 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.166 0.172 2.106 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.357 1.152 1.529 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.760 1.844 0.378 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.130 0.322 -0.230 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.781 0.758 -1.952 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 12.722 -0.108 -1.340 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 14.436 1.163 -2.807 0.00 0.00 +0.089 C ATOM 31 C LIG 1 14.017 -0.119 -2.135 0.00 0.00 +0.167 C ATOM 32 O LIG 1 14.732 -1.123 -2.172 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -1.040 -2.214 0.486 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -0.658 -2.536 -0.984 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -0.876 -3.521 1.304 0.00 0.00 +0.028 C BRANCH 33 36 ATOM 36 C LIG 1 -2.550 -1.729 0.541 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -3.589 -2.737 -0.016 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.320 -2.247 -1.270 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -4.963 -0.958 -1.011 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -4.255 0.006 -0.163 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.767 -0.332 -0.084 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.207 -0.644 -1.543 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.051 0.292 -0.916 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.294 0.547 -1.468 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.372 1.417 -1.000 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.383 1.315 -1.916 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.083 0.401 -2.891 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -10.769 0.025 -3.822 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -9.334 2.060 0.032 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -8.730 -0.077 -2.616 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -7.942 -0.988 -3.281 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -6.679 -1.262 -2.733 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.716 1.876 -1.749 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.465 1.066 -0.683 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -12.187 -0.094 -0.382 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.543 1.695 -0.102 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.041 1.160 0.597 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.932 3.005 -0.244 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.879 3.456 0.395 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.179 3.828 -1.265 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -11.735 3.362 -1.394 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 4 33 TORSDOF 10