REMARK Name = BDB019612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.935 1.902 0.708 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.598 2.290 0.529 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.454 1.403 0.795 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.179 0.121 1.279 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.147 -0.289 1.482 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.191 0.603 1.183 0.00 0.00 +0.013 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -4.305 4.986 -2.442 0.00 0.00 +0.065 C ATOM 8 C LIG 1 -4.191 4.314 -1.107 0.00 0.00 +0.039 A ATOM 9 N LIG 1 -5.150 4.586 -0.193 0.00 0.00 -0.257 NA ATOM 10 C LIG 1 -5.057 3.991 1.018 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.108 4.330 2.031 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -4.027 3.116 1.347 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -3.038 2.826 0.401 0.00 0.00 -0.014 A ATOM 14 C LIG 1 -3.133 3.449 -0.849 0.00 0.00 +0.031 A ENDBRANCH 1 13 BRANCH 3 15 ATOM 15 C LIG 1 1.847 1.870 0.568 0.00 0.00 +0.244 C ATOM 16 N LIG 1 2.737 0.920 0.126 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.431 -0.024 -0.066 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.137 3.048 0.740 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.123 1.245 -0.116 0.00 0.00 +0.139 C BRANCH 19 20 ATOM 20 C LIG 1 4.725 0.278 -1.101 0.00 0.00 -0.030 A ATOM 21 C LIG 1 5.343 -0.903 -0.661 0.00 0.00 +0.010 A ATOM 22 C LIG 1 5.880 -1.825 -1.575 0.00 0.00 -0.032 A ATOM 23 C LIG 1 6.556 -3.066 -1.065 0.00 0.00 +0.045 C ATOM 24 C LIG 1 5.774 -1.552 -2.948 0.00 0.00 +0.044 A ATOM 25 CL LIG 1 6.397 -2.641 -4.136 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 5.151 -0.385 -3.394 0.00 0.00 +0.020 A ATOM 27 C LIG 1 4.624 0.522 -2.476 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -1.438 -1.678 1.995 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -1.162 -2.641 0.947 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -1.573 -2.380 0.058 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -1.293 -3.960 1.207 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -1.261 -4.746 0.100 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -0.559 -4.468 -0.575 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.147 -6.116 0.561 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -1.530 -5.978 2.038 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -1.419 -4.530 2.366 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7