REMARK Name = BDB030716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.334 -0.170 0.034 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.398 0.311 -1.295 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.262 0.218 -2.107 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.080 -0.346 -1.617 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.020 -0.825 -0.301 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.154 -0.736 0.524 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.617 0.869 -1.751 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.281 0.021 -2.770 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.501 0.759 -3.365 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.189 2.059 -4.003 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.295 1.994 -5.457 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.863 2.567 -3.593 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.536 2.308 -2.106 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.176 -1.397 0.212 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.264 -1.859 1.479 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.487 -2.328 1.677 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.208 -2.167 0.523 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.388 -1.577 -0.421 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.604 -2.585 0.415 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.221 -2.300 -0.791 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.716 -1.806 -1.510 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.202 -3.138 1.334 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.607 -2.643 -1.047 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.560 -1.472 -0.803 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.732 -1.147 0.686 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.800 -0.157 0.923 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.425 1.196 0.457 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.508 2.231 0.805 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.754 2.274 2.215 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.164 0.981 2.678 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.097 -0.082 2.374 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.736 -0.337 2.102 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.522 -0.022 0.783 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.251 0.429 0.230 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.938 -0.796 2.906 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -7.568 0.644 3.582 0.00 0.00 +0.097 A ATOM 37 N LIG 1 -7.483 -0.269 2.588 0.00 0.00 -0.236 NA ATOM 38 C LIG 1 -6.244 -0.617 2.111 0.00 0.00 +0.157 A ATOM 39 C LIG 1 -5.086 -0.015 2.599 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -5.191 0.915 3.636 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -6.448 1.251 4.131 0.00 0.00 +0.035 A BRANCH 38 42 ATOM 42 C LIG 1 -6.172 -1.669 1.021 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -5.191 -2.594 1.208 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -7.323 -2.391 0.884 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -5.946 -1.121 -0.208 0.00 0.00 -0.164 F ENDBRANCH 38 42 BRANCH 36 47 ATOM 46 C LIG 1 -10.221 -0.085 3.294 0.00 0.00 +0.091 C ATOM 47 S LIG 1 -9.179 1.089 4.200 0.00 0.00 -0.109 S ENDBRANCH 36 47 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 11