REMARK Name = BDB041745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.822 -2.284 -0.447 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.454 -2.599 -0.554 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.582 -1.677 -0.582 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.741 -2.432 -0.903 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.422 -3.707 -1.153 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.163 -2.015 -1.020 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.334 -0.240 -0.262 0.00 0.00 +0.083 C ATOM 8 C LIG 1 1.095 0.147 -0.680 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -0.171 -3.845 -0.644 0.00 0.00 -0.218 N ATOM 10 C LIG 1 2.183 -0.923 -0.415 0.00 0.00 +0.242 C ATOM 11 O LIG 1 3.368 -0.564 -0.343 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.373 0.620 -0.968 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -2.249 1.401 -0.193 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -3.205 2.223 -0.795 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -3.321 2.249 -2.185 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -2.453 1.493 -2.970 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.482 0.689 -2.368 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -4.117 2.915 0.056 0.00 0.00 -0.200 N ATOM 19 S LIG 1 -5.566 2.104 0.439 0.00 0.00 +0.068 S ATOM 20 O LIG 1 -6.198 1.664 -0.787 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -5.317 1.199 1.538 0.00 0.00 -0.150 OA ATOM 22 C LIG 1 -6.383 3.526 0.988 0.00 0.00 +0.154 C ATOM 23 C LIG 1 -5.694 4.610 0.597 0.00 0.00 +0.014 C ATOM 24 C LIG 1 -4.406 4.348 -0.152 0.00 0.00 +0.160 C ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 25 ATOM 25 C LIG 1 0.212 -5.123 -0.160 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -0.284 -6.275 -0.784 0.00 0.00 +0.028 A ATOM 27 C LIG 1 0.063 -7.537 -0.299 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.880 -7.653 0.825 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.337 -6.508 1.477 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.994 -5.243 0.994 0.00 0.00 +0.028 A ENDBRANCH 9 25 BRANCH 8 31 ATOM 31 N LIG 1 1.567 1.455 -0.194 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.169 1.964 -0.826 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 1.599 1.774 1.145 0.00 0.00 +0.245 C ATOM 34 O LIG 1 1.036 1.127 2.018 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 2.364 2.994 1.510 0.00 0.00 +0.037 A ATOM 36 C LIG 1 3.571 3.324 0.881 0.00 0.00 +0.025 A ATOM 37 C LIG 1 4.271 4.486 1.253 0.00 0.00 +0.056 A ATOM 38 C LIG 1 3.754 5.293 2.279 0.00 0.00 +0.012 A ATOM 39 C LIG 1 2.562 4.952 2.921 0.00 0.00 +0.001 A ATOM 40 C LIG 1 1.870 3.802 2.540 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 5.582 4.832 0.591 0.00 0.00 +0.417 C ATOM 42 F LIG 1 5.833 6.171 0.574 0.00 0.00 -0.166 F ATOM 43 F LIG 1 5.640 4.429 -0.709 0.00 0.00 -0.166 F ATOM 44 F LIG 1 6.647 4.258 1.212 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 8 31 BRANCH 1 46 ATOM 45 C LIG 1 3.852 -3.385 0.552 0.00 0.00 +0.025 C ATOM 46 C LIG 1 2.924 -3.232 -0.649 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 7