REMARK Name = BDB027402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.340 0.222 0.386 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.041 -0.923 -0.331 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.723 -2.074 -0.108 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.792 -2.159 0.721 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.161 -1.040 1.382 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -1.452 0.152 1.247 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.339 -1.178 2.276 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -4.146 -0.127 2.537 0.00 0.00 +0.123 A ATOM 9 N LIG 1 -5.252 -0.261 3.377 0.00 0.00 -0.239 N ATOM 10 C LIG 1 -5.593 -1.474 3.975 0.00 0.00 +0.067 A ATOM 11 C LIG 1 -6.717 -1.250 4.733 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -6.995 0.113 4.549 0.00 0.00 +0.135 A ATOM 13 C LIG 1 -4.779 -2.603 3.698 0.00 0.00 +0.028 A ATOM 14 N LIG 1 -6.124 0.718 3.739 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 -3.713 -2.462 2.890 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 1.157 -0.881 -1.194 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.376 -1.414 -0.509 0.00 0.00 +0.133 C ATOM 18 C LIG 1 3.555 -1.700 -1.508 0.00 0.00 +0.075 C ATOM 19 C LIG 1 3.379 -0.834 -2.777 0.00 0.00 +0.031 C ATOM 20 C LIG 1 2.031 -1.071 -3.475 0.00 0.00 +0.021 C ATOM 21 C LIG 1 0.919 -1.499 -2.511 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 4.889 -1.453 -0.781 0.00 0.00 +0.064 A ATOM 23 N LIG 1 5.521 -2.556 -0.292 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 6.684 -2.369 0.367 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 7.410 -3.808 0.950 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 7.268 -1.137 0.588 0.00 0.00 +0.040 A ATOM 27 C LIG 1 6.611 -0.015 0.099 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.409 -0.170 -0.591 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 3.496 -3.125 -1.965 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 3.751 -3.692 -1.147 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.290 -3.277 -2.591 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 0.368 1.542 0.222 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -2.481 4.859 -1.851 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.501 3.854 -1.798 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -0.708 3.270 -2.768 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 0.014 2.381 -2.118 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -0.277 2.365 -0.780 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -1.249 3.299 -0.553 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.839 3.613 0.614 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.767 4.576 0.436 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.120 5.201 -0.708 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -2.845 5.507 -3.025 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.777 5.895 -2.964 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.610 4.978 -3.858 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7