REMARK Name = BDB033150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.915 -0.966 -0.308 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.513 -0.733 -0.595 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.440 -2.131 -1.242 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.184 -3.222 -0.356 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.663 -3.445 -0.706 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.270 -2.227 -1.245 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.682 -1.854 -2.541 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.179 -2.152 -2.638 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.976 -2.080 -1.223 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.501 0.118 1.804 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.375 -1.037 1.034 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.695 -2.254 1.536 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.071 -2.305 2.822 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.182 -1.265 3.657 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -2.892 -0.066 3.115 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -2.201 1.399 1.419 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.168 1.964 0.034 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -2.789 1.895 0.277 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -1.898 2.478 -0.638 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.372 3.087 -1.800 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.739 3.155 -2.023 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.199 3.773 -3.120 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.639 2.623 -1.111 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.096 0.545 0.701 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.180 1.565 1.032 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.196 2.212 2.077 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.626 -0.366 2.980 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.164 0.208 1.671 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.113 1.384 1.921 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -5.781 -0.468 -0.290 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -6.842 -1.199 -1.080 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.932 -0.239 -1.772 0.00 0.00 +0.024 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.740 -2.319 -1.295 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.469 -1.011 -1.707 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.057 0.102 -0.892 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.876 0.293 0.263 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.274 0.781 -0.170 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.704 0.131 -1.496 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.998 -1.205 -1.696 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.266 2.251 -0.384 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 5.413 2.584 -0.844 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 6.642 3.228 0.934 0.00 0.00 +0.033 S ATOM 43 O LIG 1 6.083 2.606 2.115 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 6.290 4.575 0.546 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 8.448 3.203 1.065 0.00 0.00 +0.148 C ATOM 46 C LIG 1 8.966 3.642 2.408 0.00 0.00 +0.029 C ATOM 47 C LIG 1 9.024 2.190 2.017 0.00 0.00 +0.029 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11