REMARK Name = BDB014124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.136 0.999 -0.244 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -2.462 1.539 0.239 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -3.305 1.155 -0.898 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -2.633 0.515 -1.889 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -3.586 0.231 -2.853 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -4.802 0.676 -2.488 0.00 0.00 -0.175 NA ATOM 7 N LIG 1 -4.600 1.237 -1.267 0.00 0.00 -0.268 N ATOM 8 C LIG 1 -5.710 1.802 -0.544 0.00 0.00 +0.172 C ATOM 9 C LIG 1 -1.253 0.400 -1.541 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.399 -0.083 -2.262 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 0.804 3.799 4.007 0.00 0.00 +0.088 C ATOM 12 C LIG 1 1.720 2.877 3.300 0.00 0.00 +0.135 A ATOM 13 N LIG 1 1.362 2.102 2.217 0.00 0.00 -0.283 N ATOM 14 C LIG 1 2.502 1.398 1.889 0.00 0.00 +0.183 A ATOM 15 C LIG 1 2.424 0.479 0.802 0.00 0.00 +0.083 A ATOM 16 C LIG 1 1.255 0.369 0.132 0.00 0.00 +0.052 A ATOM 17 C LIG 1 0.051 1.149 0.476 0.00 0.00 +0.056 A ATOM 18 N LIG 1 3.479 1.730 2.707 0.00 0.00 -0.127 NA ATOM 19 C LIG 1 0.157 1.986 1.532 0.00 0.00 +0.118 A ATOM 20 N LIG 1 2.988 2.659 3.592 0.00 0.00 -0.134 NA BRANCH 15 21 ATOM 21 N LIG 1 3.578 -0.226 0.556 0.00 0.00 -0.248 N ATOM 22 H LIG 1 4.377 -0.002 1.141 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 3.820 -1.219 -0.347 0.00 0.00 +0.405 C ATOM 24 O LIG 1 3.026 -1.709 -1.132 0.00 0.00 -0.226 OA BRANCH 23 25 ATOM 25 O LIG 1 5.118 -1.592 -0.218 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 5.680 -2.639 -1.051 0.00 0.00 +0.107 C ATOM 27 C LIG 1 7.145 -2.750 -0.602 0.00 0.00 +0.055 C ATOM 28 C LIG 1 5.651 -2.250 -2.533 0.00 0.00 +0.055 C ATOM 29 C LIG 1 4.989 -3.984 -0.798 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 15 21 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -2.936 0.942 1.552 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.844 -0.437 1.814 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.297 -0.964 3.026 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.852 -0.121 3.984 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -4.410 -0.769 5.476 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -3.961 1.246 3.740 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.508 1.775 2.529 0.00 0.00 +0.007 A ENDBRANCH 2 30 BRANCH 5 37 ATOM 37 C LIG 1 -3.308 -0.491 -4.193 0.00 0.00 +0.040 C ATOM 38 C LIG 1 -2.841 -1.925 -4.172 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -4.228 -1.598 -4.641 0.00 0.00 +0.010 C ENDBRANCH 5 37 TORSDOF 6