REMARK Name = BDB037994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.096 -2.459 -2.131 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.550 -1.578 -1.095 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.022 -1.454 -1.214 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.396 -2.823 -1.518 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.938 -3.390 -2.850 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.248 -2.731 -3.285 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.498 -4.227 -0.134 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.634 -5.424 -0.818 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.651 -6.706 -0.293 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.890 -5.548 -1.965 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.057 -4.592 -2.421 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.953 -3.462 -1.705 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.667 -3.262 -0.585 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.262 -4.006 1.042 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.245 -4.833 1.632 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -6.856 2.069 1.842 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -7.206 2.022 3.313 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -7.435 3.078 3.905 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.262 0.774 3.934 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.603 0.726 5.348 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -6.998 -0.436 3.229 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -6.670 -0.372 1.871 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.415 -1.547 1.147 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.460 -2.807 1.755 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.811 -2.862 3.108 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.067 -1.694 3.840 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.603 0.920 1.193 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -6.827 3.334 1.286 0.00 0.00 -0.476 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.744 3.502 -0.127 0.00 0.00 +0.236 C ATOM 30 C LIG 1 -5.283 3.592 -0.551 0.00 0.00 +0.060 C BRANCH 29 32 ATOM 31 C LIG 1 -8.819 5.024 0.202 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -7.492 4.795 -0.479 0.00 0.00 +0.170 C ATOM 33 O LIG 1 -7.080 5.590 -1.328 0.00 0.00 -0.294 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.145 -2.869 -1.453 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 1.837 -2.023 -2.445 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.154 -2.601 -2.798 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.245 -2.427 -1.717 0.00 0.00 +0.120 C ATOM 38 N LIG 1 4.394 -1.015 -1.305 0.00 0.00 -0.327 N ATOM 39 C LIG 1 3.466 -0.066 -1.946 0.00 0.00 +0.120 C ATOM 40 C LIG 1 2.020 -0.631 -1.949 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 5.593 -0.603 -0.735 0.00 0.00 +0.031 A ATOM 42 C LIG 1 6.080 0.709 -0.878 0.00 0.00 +0.037 A ATOM 43 C LIG 1 7.277 1.049 -0.269 0.00 0.00 +0.051 A ATOM 44 C LIG 1 8.002 2.318 -0.254 0.00 0.00 +0.255 C ATOM 45 N LIG 1 9.149 2.107 0.466 0.00 0.00 -0.222 N ATOM 46 C LIG 1 9.193 0.838 0.975 0.00 0.00 +0.254 C ATOM 47 O LIG 1 10.035 0.330 1.691 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 7.602 3.342 -0.777 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.003 0.149 0.482 0.00 0.00 +0.050 A ATOM 50 C LIG 1 7.573 -1.144 0.668 0.00 0.00 +0.015 A ATOM 51 C LIG 1 6.364 -1.506 0.055 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 10.095 3.144 0.850 0.00 0.00 +0.171 C ATOM 53 C LIG 1 9.466 4.026 1.935 0.00 0.00 +0.240 C ATOM 54 O LIG 1 8.530 3.671 2.651 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 10.050 5.259 2.119 0.00 0.00 -0.255 N ATOM 56 H LIG 1 9.609 5.849 2.812 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 10.930 5.894 1.278 0.00 0.00 +0.219 C ATOM 58 O LIG 1 11.199 7.082 1.421 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 11.568 5.040 0.206 0.00 0.00 +0.098 C ATOM 60 C LIG 1 10.585 4.002 -0.314 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10