REMARK Name = BDB037631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.016 1.651 1.530 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.097 0.942 1.048 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.056 -0.400 0.708 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.382 -0.785 0.380 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.180 0.292 0.430 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.213 -1.206 0.778 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.340 -0.201 0.443 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.394 1.332 0.805 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.275 1.020 1.389 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.306 1.438 1.931 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.859 -2.151 0.055 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -4.186 -2.355 -0.314 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.678 -3.676 -0.614 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.053 -3.552 -1.208 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.373 -2.083 -1.291 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.931 -4.147 -2.014 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.281 -1.367 -0.449 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.084 -3.108 0.117 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.842 -0.976 0.864 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -6.316 -0.667 1.879 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.026 2.644 0.697 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.253 3.655 -0.158 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.941 5.009 -0.132 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.174 5.420 1.213 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.109 4.573 1.878 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.534 3.176 2.039 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.697 -0.740 0.421 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.349 -0.304 1.067 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.169 -1.440 -0.665 0.00 0.00 +0.218 C ATOM 30 O LIG 1 2.444 -1.773 -1.597 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 4.647 -1.778 -0.585 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 5.390 -1.542 -1.883 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.917 -0.283 -2.283 0.00 0.00 -0.029 A ATOM 34 C LIG 1 6.609 -0.194 -3.525 0.00 0.00 -0.046 A ATOM 35 C LIG 1 7.231 1.091 -4.014 0.00 0.00 +0.044 C ATOM 36 C LIG 1 6.742 -1.332 -4.340 0.00 0.00 +0.006 A ATOM 37 C LIG 1 6.207 -2.552 -3.948 0.00 0.00 +0.039 A ATOM 38 C LIG 1 5.544 -2.647 -2.735 0.00 0.00 +0.127 A ATOM 39 F LIG 1 5.058 -3.844 -2.373 0.00 0.00 -0.205 F BRANCH 33 40 ATOM 40 C LIG 1 5.744 0.957 -1.422 0.00 0.00 +0.110 C ATOM 41 I LIG 1 4.004 2.060 -1.989 0.00 0.00 -0.080 I ENDBRANCH 33 40 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 0.307 -1.960 2.102 0.00 0.00 -0.001 C ATOM 43 C LIG 1 1.342 -1.742 3.182 0.00 0.00 +0.004 C ATOM 44 C LIG 1 1.391 -2.985 2.339 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.205 2.338 3.893 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.021 2.785 2.448 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9