REMARK Name = BDB041535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.581 1.345 -1.105 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.278 1.063 -1.221 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.859 -0.214 -1.204 0.00 0.00 +0.130 A ATOM 4 C LIG 1 2.771 -1.260 -1.106 0.00 0.00 +0.048 A ATOM 5 C LIG 1 4.151 -1.018 -0.949 0.00 0.00 -0.030 A ATOM 6 C LIG 1 4.525 0.336 -0.941 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.474 -0.467 -1.255 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.497 0.513 -1.443 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.415 1.704 -1.693 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.795 -0.157 -1.291 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.059 0.396 -1.380 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.160 -0.442 -1.160 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -3.945 -1.809 -0.858 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.650 -2.363 -0.786 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.577 -1.503 -1.005 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.105 -1.772 -0.979 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -2.442 -3.814 -0.443 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -3.546 -4.587 -0.645 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.452 -4.387 -1.185 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.088 -3.995 0.858 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -5.568 0.116 -1.216 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -6.228 0.176 0.101 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -7.654 0.528 -0.043 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -7.976 1.982 0.332 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -9.447 2.309 0.079 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.602 2.251 1.799 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -6.348 1.488 2.225 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -5.501 1.065 1.027 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 5.207 -2.218 -0.780 0.00 0.00 +0.049 C ATOM 30 C LIG 1 6.666 -1.970 -1.270 0.00 0.00 +0.174 C ATOM 31 O LIG 1 6.703 -3.295 -1.874 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 5.249 -3.290 -1.911 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 5.200 -2.781 0.662 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 4.119 -3.780 0.914 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.315 -5.134 1.058 0.00 0.00 -0.320 N ATOM 36 C LIG 1 5.557 -5.859 1.046 0.00 0.00 +0.151 C ATOM 37 C LIG 1 3.080 -5.684 1.215 0.00 0.00 +0.224 A ATOM 38 N LIG 1 2.171 -4.733 1.185 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 2.827 -3.535 1.022 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 4.016 2.681 -1.079 0.00 0.00 -0.328 N ATOM 41 H LIG 1 4.783 2.789 -1.734 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 2.958 3.677 -1.366 0.00 0.00 +0.121 C BRANCH 42 43 ATOM 43 C LIG 1 2.084 3.970 -0.136 0.00 0.00 +0.123 C BRANCH 43 45 ATOM 44 C LIG 1 3.389 5.625 1.136 0.00 0.00 +0.236 C ATOM 45 N LIG 1 2.885 4.357 1.020 0.00 0.00 -0.310 N ATOM 46 H LIG 1 3.349 3.593 1.490 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.087 6.563 0.410 0.00 0.00 -0.271 OA BRANCH 44 49 ATOM 48 C LIG 1 5.098 6.869 2.385 0.00 0.00 +0.013 C ATOM 49 C LIG 1 4.391 5.742 2.229 0.00 0.00 +0.059 C ENDBRANCH 44 49 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12