REMARK Name = BDB038288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.175 1.600 -0.093 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.645 0.461 -0.883 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.496 -0.525 -1.238 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.788 0.078 -1.663 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.714 1.546 -1.704 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.186 2.076 -0.354 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.368 1.503 2.746 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.546 1.986 3.760 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.066 2.176 5.391 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.283 2.365 3.387 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.827 2.269 2.125 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.641 1.733 1.201 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.900 1.351 1.486 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.708 1.155 3.081 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.990 1.662 3.918 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.658 0.890 1.787 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.551 0.295 0.403 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.582 0.217 -0.272 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.301 -0.168 -0.030 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.109 0.127 0.720 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.233 0.721 1.983 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.094 1.030 2.750 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.798 0.805 2.267 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.680 0.205 1.018 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.812 -0.126 0.253 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.547 1.050 2.521 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.227 -0.881 -1.325 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.189 -2.076 -1.411 0.00 0.00 +0.030 C ATOM 29 C LIG 1 9.410 0.064 -2.514 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.938 1.222 2.189 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.168 1.521 3.554 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.497 -0.021 2.400 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.628 1.034 3.379 0.00 0.00 -0.316 N ATOM 34 H LIG 1 15.559 1.382 3.579 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.635 1.839 3.862 0.00 0.00 +0.250 C ATOM 36 O LIG 1 13.942 2.779 4.601 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.356 -0.557 -2.854 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.788 -0.092 -3.117 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -3.736 -1.046 -3.924 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -4.824 -0.602 -2.982 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -5.964 -1.489 -2.584 0.00 0.00 +0.113 C ATOM 42 N LIG 1 -6.761 -0.295 -2.620 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.822 0.441 -3.415 0.00 0.00 +0.113 C ATOM 44 C LIG 1 -3.805 -0.212 -1.935 0.00 0.00 +0.014 C BRANCH 42 45 ATOM 45 C LIG 1 -8.096 -0.050 -2.278 0.00 0.00 +0.030 A ATOM 46 C LIG 1 -8.823 -0.989 -1.532 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -10.113 -0.664 -1.156 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -11.070 -1.399 -0.335 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -12.190 -0.620 -0.239 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -12.032 0.567 -0.906 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -12.808 1.496 -1.011 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -10.846 -2.478 0.177 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -10.699 0.537 -1.504 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -10.030 1.480 -2.252 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -8.716 1.174 -2.634 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -13.349 -0.917 0.591 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -12.906 -0.952 2.055 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -12.211 -0.070 2.561 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -13.302 -2.036 2.796 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -13.005 -2.030 3.763 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -13.568 -3.290 2.312 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -13.615 -4.256 3.070 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.736 -3.431 0.819 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -14.166 -2.133 0.160 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11