REMARK Name = BDB037964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.349 -2.911 0.725 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.984 -3.429 0.670 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.094 -2.454 -0.104 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -0.156 -1.047 0.516 0.00 0.00 +0.060 C ATOM 5 C LIG 1 -1.619 -0.573 0.570 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -2.504 -1.578 1.310 0.00 0.00 +0.109 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.557 -4.267 1.619 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.284 -5.621 1.752 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.480 -6.795 2.140 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.973 -5.991 1.572 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.986 -5.123 1.267 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.315 -3.829 1.137 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.573 -3.392 1.326 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.900 -3.816 1.737 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.383 -4.338 2.461 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -7.252 1.914 -0.509 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.632 2.227 0.027 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.143 3.319 -0.236 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.268 1.260 0.802 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -10.591 1.563 1.329 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.682 -0.013 1.055 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.429 -0.304 0.510 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.837 -1.561 0.722 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.445 -2.534 1.519 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -8.710 -2.240 2.042 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -9.319 -0.997 1.820 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.719 0.704 -0.275 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -6.652 2.940 -1.217 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.313 2.803 -1.659 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -6.084 2.278 -4.067 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -5.163 1.962 -2.918 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -4.297 1.089 -3.009 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 N LIG 1 0.690 -0.035 -0.132 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 2.138 -0.208 0.046 0.00 0.00 +0.129 C ATOM 35 C LIG 1 2.794 0.335 -1.236 0.00 0.00 +0.189 C ATOM 36 C LIG 1 1.652 1.083 -1.916 0.00 0.00 +0.061 C ATOM 37 C LIG 1 0.440 0.253 -1.541 0.00 0.00 +0.088 C BRANCH 35 38 ATOM 38 O LIG 1 3.861 1.245 -0.989 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 5.111 0.743 -0.747 0.00 0.00 +0.122 A ATOM 40 C LIG 1 6.100 1.725 -0.601 0.00 0.00 +0.059 A ATOM 41 C LIG 1 7.394 1.304 -0.365 0.00 0.00 +0.053 A ATOM 42 C LIG 1 8.626 2.070 -0.186 0.00 0.00 +0.255 C ATOM 43 N LIG 1 9.630 1.162 0.008 0.00 0.00 -0.222 N ATOM 44 C LIG 1 9.159 -0.123 -0.034 0.00 0.00 +0.255 C ATOM 45 O LIG 1 9.774 -1.167 0.057 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 8.687 3.283 -0.198 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.720 -0.034 -0.266 0.00 0.00 +0.050 A ATOM 48 C LIG 1 6.769 -1.026 -0.395 0.00 0.00 +0.017 A ATOM 49 C LIG 1 5.447 -0.625 -0.637 0.00 0.00 +0.046 A BRANCH 43 50 ATOM 50 C LIG 1 11.031 1.492 0.233 0.00 0.00 +0.171 C ATOM 51 C LIG 1 11.160 2.316 1.515 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.671 1.956 2.585 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 11.829 3.510 1.419 0.00 0.00 -0.255 N ATOM 54 H LIG 1 11.905 4.035 2.281 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.011 4.261 0.287 0.00 0.00 +0.219 C ATOM 56 O LIG 1 12.376 5.431 0.363 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.683 3.609 -1.032 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.753 2.094 -0.970 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 4 33 TORSDOF 10