REMARK Name = BDB016429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.680 -0.887 0.458 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -3.109 0.386 0.012 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -2.405 0.947 -1.064 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -2.720 2.163 -1.533 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -1.322 0.288 -1.650 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.681 0.871 -2.675 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.889 -0.958 -1.191 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.577 -1.543 -0.123 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -3.744 -2.851 1.389 0.00 0.00 -0.190 N ATOM 10 H LIG 1 -3.355 -3.412 0.642 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -3.382 -1.536 1.593 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -3.614 -0.878 2.602 0.00 0.00 -0.268 OA BRANCH 9 13 ATOM 13 O LIG 1 -4.077 -3.563 2.566 0.00 0.00 -0.277 OA BRANCH 13 15 ATOM 14 C LIG 1 -5.788 -3.658 4.226 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -5.503 -3.562 2.732 0.00 0.00 +0.140 C ATOM 16 C LIG 1 -6.095 -4.753 1.987 0.00 0.00 +0.040 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 2 17 ATOM 17 N LIG 1 -4.236 0.989 0.614 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.293 0.800 1.624 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 -5.159 1.963 0.193 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.803 2.756 1.159 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.530 2.557 2.459 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.719 3.748 0.818 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.011 3.963 -0.525 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.368 5.438 -1.065 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.397 3.188 -1.509 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.477 2.195 -1.148 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 2 17 BRANCH 7 27 ATOM 27 C LIG 1 0.315 -1.625 -1.809 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 1.627 -1.132 -1.255 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.408 -0.225 -1.969 0.00 0.00 +0.168 A ATOM 30 F LIG 1 2.024 0.199 -3.183 0.00 0.00 -0.202 F ATOM 31 C LIG 1 3.600 0.233 -1.417 0.00 0.00 +0.175 A ATOM 32 N LIG 1 4.087 -0.191 -0.230 0.00 0.00 -0.236 NA ATOM 33 C LIG 1 3.314 -1.064 0.455 0.00 0.00 +0.113 A ATOM 34 C LIG 1 2.097 -1.553 -0.005 0.00 0.00 +0.026 A BRANCH 31 35 ATOM 35 N LIG 1 4.438 1.108 -2.163 0.00 0.00 -0.187 N ATOM 36 H LIG 1 4.008 1.381 -3.046 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 4.889 2.505 -1.359 0.00 0.00 +0.111 S ATOM 38 O LIG 1 3.745 3.008 -0.639 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 5.594 3.318 -2.321 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 5.982 1.883 -0.260 0.00 0.00 -0.171 NA ATOM 41 H LIG 1 5.501 1.153 0.276 0.00 0.00 +0.150 HD BRANCH 40 42 ATOM 42 C LIG 1 7.451 1.665 -0.474 0.00 0.00 +0.038 C ATOM 43 C LIG 1 8.057 0.490 0.359 0.00 0.00 +0.023 C ATOM 44 C LIG 1 7.848 -0.414 -0.871 0.00 0.00 +0.004 C ATOM 45 C LIG 1 7.881 0.859 -1.737 0.00 0.00 +0.023 C ATOM 46 C LIG 1 8.187 2.983 -0.270 0.00 0.00 +0.029 C ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 11