REMARK Name = BDB036757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.711 -0.951 -0.203 0.00 0.00 +0.183 C ATOM 2 C LIG 1 2.242 -0.768 -0.046 0.00 0.00 +0.235 C ATOM 3 O LIG 1 2.603 0.541 0.409 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 2.138 1.595 -0.435 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.600 1.596 -0.452 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.129 0.240 -0.995 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.321 0.206 -1.114 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -1.891 0.297 -2.331 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.205 0.267 -2.159 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -3.466 0.178 -0.814 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -2.270 0.146 -0.133 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -4.805 0.131 -0.252 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.915 0.126 -1.111 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -7.230 0.080 -0.614 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -7.440 0.039 0.783 0.00 0.00 -0.016 A ATOM 16 C LIG 1 -8.751 -0.007 1.282 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -9.837 -0.012 0.408 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -9.637 0.029 -0.969 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -11.439 -0.068 1.036 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.331 0.045 1.640 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -8.338 0.074 -1.477 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -5.029 0.091 1.129 0.00 0.00 +0.011 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 23 ATOM 23 C LIG 1 2.824 -1.772 0.983 0.00 0.00 +0.251 C ATOM 24 N LIG 1 4.212 -1.772 1.210 0.00 0.00 -0.272 N ATOM 25 C LIG 1 4.678 -2.419 2.431 0.00 0.00 +0.138 C ATOM 26 O LIG 1 2.079 -2.500 1.649 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 C LIG 1 5.160 -1.018 0.465 0.00 0.00 +0.037 A ATOM 28 C LIG 1 6.056 -0.167 1.130 0.00 0.00 +0.040 A ATOM 29 C LIG 1 6.974 0.577 0.367 0.00 0.00 +0.041 A ATOM 30 C LIG 1 7.038 0.470 -1.023 0.00 0.00 +0.078 A ATOM 31 N LIG 1 7.986 1.270 -1.638 0.00 0.00 -0.247 NA ATOM 32 C LIG 1 8.632 1.962 -0.728 0.00 0.00 +0.157 A ATOM 33 C LIG 1 6.164 -0.422 -1.672 0.00 0.00 +0.031 A ATOM 34 S LIG 1 8.152 1.719 0.896 0.00 0.00 -0.075 S ATOM 35 C LIG 1 5.241 -1.161 -0.921 0.00 0.00 +0.025 A ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 37 ATOM 36 C LIG 1 -0.435 -3.045 -0.425 0.00 0.00 +0.194 C ATOM 37 O LIG 1 0.518 -2.150 -0.986 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 0.096 1.798 0.876 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 0.198 2.748 1.079 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 2.728 2.905 0.095 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 2.281 4.017 -0.670 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 2.910 4.140 -1.403 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8