REMARK Name = BDB033358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.740 0.138 -1.622 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.731 0.051 -2.688 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.524 -0.759 -2.224 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.200 -0.004 -1.100 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.508 0.687 -1.529 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.221 -0.036 -0.502 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.104 -0.916 -0.252 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.744 0.915 -0.307 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.156 0.325 -0.281 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.882 0.679 0.534 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.161 1.190 0.318 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.669 1.998 1.318 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.032 2.258 2.475 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.837 1.667 2.608 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.221 0.902 1.693 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.922 1.026 -0.813 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.158 -0.268 -1.222 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.802 -1.242 -0.444 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.978 -2.541 -0.933 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.560 -2.839 -2.223 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.742 -4.074 -2.707 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.976 -1.869 -3.032 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.784 -0.580 -2.535 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.338 -0.955 0.896 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.510 -0.176 1.029 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -5.716 -1.433 1.843 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.405 0.099 -0.132 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.489 1.581 -0.499 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.789 -0.537 -0.015 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.914 0.100 2.432 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.681 -1.069 3.059 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.644 1.420 2.669 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.775 1.139 -1.949 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.154 -0.352 0.315 0.00 0.00 +0.102 C ATOM 35 C LIG 1 5.782 0.075 0.854 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.218 1.113 0.042 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.179 0.828 -1.365 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.671 -0.576 -1.739 0.00 0.00 +0.034 C ATOM 39 C LIG 1 7.040 -0.866 -1.127 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 8.055 0.840 0.303 0.00 0.00 -0.183 NA ATOM 41 H LIG 1 7.533 1.705 0.131 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.079 1.041 1.618 0.00 0.00 +0.076 S ATOM 43 O LIG 1 9.678 2.350 1.487 0.00 0.00 -0.152 OA ATOM 44 O LIG 1 8.407 0.601 2.815 0.00 0.00 -0.152 OA BRANCH 42 49 ATOM 45 C LIG 1 13.807 -0.628 0.184 0.00 0.00 +0.086 C ATOM 46 C LIG 1 12.440 -0.729 0.747 0.00 0.00 +0.105 A ATOM 47 N LIG 1 11.597 0.349 0.824 0.00 0.00 -0.327 N ATOM 48 H LIG 1 11.796 1.297 0.529 0.00 0.00 +0.168 HD ATOM 49 C LIG 1 10.413 -0.064 1.384 0.00 0.00 +0.192 A ATOM 50 C LIG 1 10.617 -1.400 1.648 0.00 0.00 +0.159 A ATOM 51 N LIG 1 11.864 -1.804 1.241 0.00 0.00 -0.239 NA ENDBRANCH 42 49 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11