REMARK Name = BDB018618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.236 -3.504 -0.484 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.519 -4.370 0.561 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -1.745 -4.888 0.717 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.465 -4.662 1.500 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.728 -4.067 1.397 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.029 -3.200 0.333 0.00 0.00 -0.041 A ATOM 7 C LIG 1 1.042 -2.949 -0.626 0.00 0.00 +0.020 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 -1.844 1.195 1.081 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.362 0.365 -0.096 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -2.371 1.000 -1.404 0.00 0.00 -0.304 N ATOM 11 C LIG 1 -2.334 0.228 -2.545 0.00 0.00 +0.152 A ATOM 12 N LIG 1 -2.128 1.000 -3.586 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 -2.115 2.297 -3.137 0.00 0.00 -0.127 NA ATOM 14 C LIG 1 -2.479 -1.248 -2.488 0.00 0.00 +0.184 C ATOM 15 N LIG 1 -1.735 -1.776 -1.346 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -1.280 -3.092 -1.435 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -1.627 -3.882 -2.304 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -2.337 2.297 -1.834 0.00 0.00 +0.190 A ATOM 19 C LIG 1 -1.477 -0.903 -0.189 0.00 0.00 +0.133 C BRANCH 18 20 ATOM 20 C LIG 1 -2.546 3.487 -1.068 0.00 0.00 +0.147 A ATOM 21 S LIG 1 -1.724 4.955 -1.443 0.00 0.00 -0.053 S ATOM 22 C LIG 1 -2.559 5.715 -0.182 0.00 0.00 +0.098 A ATOM 23 CL LIG 1 -2.297 7.368 0.173 0.00 0.00 -0.074 Cl ATOM 24 C LIG 1 -3.408 4.842 0.447 0.00 0.00 +0.139 A ATOM 25 N LIG 1 -3.398 3.553 -0.062 0.00 0.00 -0.243 NA ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 6 26 ATOM 26 C LIG 1 3.355 -2.474 0.278 0.00 0.00 +0.093 C BRANCH 26 27 ATOM 27 C LIG 1 3.288 -1.162 1.058 0.00 0.00 +0.074 A ATOM 28 C LIG 1 2.856 0.096 0.389 0.00 0.00 +0.011 A ATOM 29 C LIG 1 2.654 1.208 1.205 0.00 0.00 +0.050 A ATOM 30 C LIG 1 2.190 2.418 0.669 0.00 0.00 +0.014 A ATOM 31 C LIG 1 1.931 2.517 -0.696 0.00 0.00 +0.001 A ATOM 32 C LIG 1 2.152 1.418 -1.522 0.00 0.00 +0.001 A ATOM 33 C LIG 1 2.946 1.109 2.644 0.00 0.00 +0.272 A ATOM 34 O LIG 1 2.764 2.056 3.399 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 3.434 -0.099 3.078 0.00 0.00 -0.242 N ATOM 36 H LIG 1 3.636 -0.187 4.069 0.00 0.00 +0.192 HD ATOM 37 C LIG 1 2.624 0.214 -0.987 0.00 0.00 +0.010 A ATOM 38 N LIG 1 3.565 -1.224 2.328 0.00 0.00 -0.175 NA ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 4