REMARK Name = BDB033324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.857 -1.649 -0.310 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.332 -0.334 -0.098 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.280 -0.998 0.825 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.026 -1.376 0.110 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.959 -2.097 1.088 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.242 -1.333 2.314 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.981 -0.980 2.991 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.007 -0.214 2.107 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.325 -2.145 0.926 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.709 -1.274 -1.893 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.059 -2.045 -0.923 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -3.548 -3.263 -0.588 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -4.641 -3.659 -1.256 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -5.274 -2.959 -2.216 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -4.795 -1.740 -2.549 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -3.182 -0.050 -2.255 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.009 1.581 -2.178 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.015 0.860 -2.866 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.700 1.185 -4.192 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.359 2.236 -4.828 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.287 2.989 -4.116 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.875 4.035 -4.708 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.597 2.690 -2.794 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.585 0.941 -0.311 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.302 1.309 -0.761 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.333 1.427 -0.009 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.369 1.926 2.010 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.745 0.716 1.149 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.030 -0.557 1.610 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.828 0.720 -1.109 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.670 1.988 -1.246 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.691 -0.022 -2.435 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.092 -0.148 2.086 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.557 -0.460 1.691 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.196 0.775 1.314 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.261 1.181 2.178 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.375 0.119 2.203 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.800 -1.275 2.501 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.303 -1.229 2.795 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.036 0.140 0.863 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.395 -0.189 0.139 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.506 -0.654 0.727 0.00 0.00 +0.097 S ATOM 43 O LIG 1 9.209 -2.021 0.371 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 10.317 -0.308 1.868 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.107 0.126 -0.614 0.00 0.00 -0.167 NA ATOM 46 C LIG 1 10.398 1.577 -0.745 0.00 0.00 +0.112 C ATOM 47 C LIG 1 10.285 1.445 -2.275 0.00 0.00 +0.034 C ATOM 48 C LIG 1 9.557 0.117 -1.992 0.00 0.00 +0.112 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11