REMARK Name = BDB017996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.090 -0.498 0.380 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.501 0.244 1.413 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.022 1.194 1.999 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.049 -0.080 1.756 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.909 0.711 0.849 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.168 -0.182 0.818 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.122 0.172 -0.298 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.352 0.553 0.246 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.420 0.946 -0.532 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.228 0.952 -1.914 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.000 0.572 -2.483 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.523 1.430 -2.944 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.319 0.459 1.629 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.085 0.665 2.253 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.932 0.177 -1.671 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.580 -1.550 0.734 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.078 0.019 2.082 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.787 -0.179 3.252 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.386 -1.545 1.617 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.714 -2.420 1.035 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.406 -1.697 -0.107 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.126 2.178 1.191 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.239 3.113 0.148 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.134 2.690 -1.123 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.458 4.467 0.403 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.605 5.591 -0.893 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.568 4.919 1.715 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.457 4.010 2.765 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.240 2.652 2.507 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.739 0.606 -1.545 0.00 0.00 +0.088 A ATOM 31 C LIG 1 4.820 -0.206 -2.202 0.00 0.00 +0.029 A ATOM 32 C LIG 1 3.628 -0.561 -1.558 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.326 -0.113 -0.257 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.268 0.720 0.367 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.463 1.085 -0.267 0.00 0.00 +0.029 A BRANCH 30 37 ATOM 36 C LIG 1 8.438 -0.056 -1.671 0.00 0.00 +0.200 C ATOM 37 S LIG 1 7.251 1.073 -2.350 0.00 0.00 -0.006 S ATOM 38 O LIG 1 7.589 2.411 -1.903 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 7.109 0.773 -3.762 0.00 0.00 -0.170 OA ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.475 -2.675 1.034 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.354 -3.006 -0.136 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.762 -3.468 -1.446 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.520 -4.438 -0.586 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 5