REMARK Name = BDB033332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.278 0.383 0.265 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.478 -0.428 1.456 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.957 -0.659 1.494 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.357 -0.557 2.897 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.168 -0.641 2.815 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.581 -1.872 2.140 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.050 -1.984 0.781 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.481 -1.938 0.796 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.900 0.633 0.654 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.766 1.635 -1.205 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.135 1.493 0.027 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.291 2.408 1.012 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.054 3.477 0.736 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.675 3.725 -0.423 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.500 2.791 -1.379 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.623 0.796 -2.275 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.463 -0.826 -2.080 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.098 -0.490 -2.137 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.135 -1.504 -2.220 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.520 -2.843 -2.227 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.871 -3.162 -2.208 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.245 -4.447 -2.263 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.843 -2.170 -2.164 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.544 0.299 -1.213 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.519 0.197 -2.173 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.466 0.922 -3.168 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.592 1.296 -1.533 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -10.032 0.956 -1.123 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -10.566 2.102 -0.438 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.732 3.217 -0.769 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.339 2.651 -0.890 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -7.943 -1.724 0.261 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -7.537 -0.255 0.173 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -6.260 0.021 0.960 0.00 0.00 +0.028 C ENDBRANCH 24 33 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 3.018 -2.156 2.257 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.066 -1.052 1.954 0.00 0.00 +0.132 C ATOM 37 O LIG 1 5.358 -1.533 2.378 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 6.204 -1.953 1.305 0.00 0.00 +0.180 C ATOM 39 C LIG 1 6.596 -0.729 0.462 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.366 0.138 0.141 0.00 0.00 +0.025 C ATOM 41 C LIG 1 4.061 -0.564 0.500 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.539 0.129 1.234 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 7.319 0.116 2.233 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 9.175 -0.148 1.021 0.00 0.00 +0.098 S ATOM 45 O LIG 1 9.871 0.725 1.934 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.380 -1.576 1.020 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.367 0.424 -0.534 0.00 0.00 -0.164 NA ATOM 48 C LIG 1 10.601 0.112 -1.321 0.00 0.00 +0.078 C ATOM 49 C LIG 1 11.841 -0.217 -0.503 0.00 0.00 +0.026 C ATOM 50 C LIG 1 10.848 1.368 -2.173 0.00 0.00 +0.022 C ATOM 51 C LIG 1 9.501 2.061 -2.212 0.00 0.00 +0.019 C ATOM 52 C LIG 1 8.985 1.827 -0.803 0.00 0.00 +0.111 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11