REMARK Name = BDB041993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.236 0.846 2.197 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.914 -0.741 0.676 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.160 -1.848 1.046 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.523 -3.008 1.067 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.831 -1.352 1.407 0.00 0.00 +0.077 A ATOM 6 C LIG 1 3.802 0.023 1.172 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.651 0.756 1.419 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.516 0.085 1.912 0.00 0.00 -0.030 A ATOM 9 C LIG 1 1.573 -1.310 2.148 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.737 -2.031 1.890 0.00 0.00 +0.136 A ATOM 11 F LIG 1 2.766 -3.349 2.119 0.00 0.00 -0.205 F ATOM 12 C LIG 1 5.118 0.478 0.636 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 10.286 0.313 -2.444 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.423 -0.133 -1.694 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.283 -0.713 -2.192 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.193 -0.656 -3.198 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.089 -0.822 -1.517 0.00 0.00 +0.240 C ATOM 18 O LIG 1 6.027 -0.850 -2.135 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.207 -0.879 0.016 0.00 0.00 +0.163 C ATOM 20 C LIG 1 8.212 0.175 0.472 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.556 -0.089 -0.190 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.917 0.329 1.448 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.168 0.931 1.952 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.409 0.453 1.161 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.279 0.759 -0.274 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.048 0.137 -0.791 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -0.799 0.597 -0.002 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.475 0.467 -1.101 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.556 1.570 -1.030 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.797 1.386 -1.679 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -7.775 2.383 -1.664 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -7.517 3.586 -1.022 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -8.453 4.544 -1.010 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.296 3.813 -0.404 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -5.317 2.815 -0.417 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.019 -0.962 -0.945 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -4.610 -1.968 -1.843 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -5.089 -3.273 -1.718 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -5.979 -3.583 -0.697 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -6.439 -4.835 -0.580 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -6.399 -2.612 0.203 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.921 -1.306 0.081 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6