REMARK Name = BDB038117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.610 0.233 1.628 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 1.372 -0.857 2.605 0.00 0.00 +0.103 C ATOM 3 C LIG 1 2.623 -1.368 3.356 0.00 0.00 +0.123 C ATOM 4 N LIG 1 3.682 -1.768 2.423 0.00 0.00 -0.297 N ATOM 5 C LIG 1 3.746 -1.020 1.158 0.00 0.00 +0.123 C ATOM 6 C LIG 1 3.046 0.349 1.293 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.986 -3.116 2.308 0.00 0.00 +0.220 A ATOM 8 N LIG 1 4.798 -3.501 1.307 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 5.124 -4.803 1.169 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.641 -5.754 2.057 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 4.998 -7.431 1.934 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 3.833 -5.283 3.061 0.00 0.00 +0.137 A ATOM 13 N LIG 1 3.501 -3.985 3.206 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 6.003 -5.210 0.131 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.693 -6.091 -0.266 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.754 -4.425 -0.766 0.00 0.00 +0.033 A ATOM 17 C LIG 1 7.200 -3.135 -0.462 0.00 0.00 +0.033 A ATOM 18 C LIG 1 7.986 -2.398 -1.365 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.422 -1.051 -1.010 0.00 0.00 +0.061 A ATOM 20 C LIG 1 9.167 -0.308 -1.844 0.00 0.00 +0.186 A ATOM 21 C LIG 1 9.567 -0.884 -3.185 0.00 0.00 +0.293 A ATOM 22 N LIG 1 9.151 -2.180 -3.490 0.00 0.00 -0.308 N ATOM 23 C LIG 1 9.546 -2.742 -4.774 0.00 0.00 +0.152 C ATOM 24 O LIG 1 10.245 -0.203 -3.957 0.00 0.00 -0.264 OA ATOM 25 C LIG 1 8.357 -2.952 -2.594 0.00 0.00 +0.052 A ATOM 26 C LIG 1 7.938 -4.253 -2.893 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.156 -4.980 -1.986 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 28 O LIG 1 9.622 0.975 -1.589 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 9.352 1.549 -0.323 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 C LIG 1 9.914 2.969 -0.193 0.00 0.00 +0.250 C ATOM 31 N LIG 1 9.687 3.533 1.054 0.00 0.00 -0.316 N ATOM 32 H LIG 1 9.043 3.082 1.690 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 10.068 4.897 1.323 0.00 0.00 +0.128 C ATOM 34 O LIG 1 10.505 3.565 -1.087 0.00 0.00 -0.272 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 1.052 1.526 2.039 0.00 0.00 +0.088 C BRANCH 35 39 ATOM 36 N LIG 1 -2.934 1.147 0.310 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -2.854 1.220 1.775 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -1.441 0.856 2.233 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -0.403 1.777 1.580 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -0.546 1.697 0.051 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -1.974 2.019 -0.393 0.00 0.00 +0.105 C BRANCH 36 46 ATOM 42 C LIG 1 -6.632 1.585 -0.248 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -6.757 1.039 -1.541 0.00 0.00 +0.078 A ATOM 44 C LIG 1 -5.610 0.558 -2.190 0.00 0.00 +0.018 A ATOM 45 C LIG 1 -4.362 0.609 -1.566 0.00 0.00 +0.024 A ATOM 46 C LIG 1 -4.210 1.139 -0.279 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -5.365 1.617 0.363 0.00 0.00 +0.069 A BRANCH 43 48 ATOM 48 C LIG 1 -8.045 0.924 -2.306 0.00 0.00 +0.248 C ATOM 49 N LIG 1 -9.207 1.255 -1.653 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -9.127 1.708 -0.743 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -8.049 0.548 -3.475 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -10.490 1.325 -2.328 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -11.458 2.153 -1.475 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.094 2.894 -0.563 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.789 2.035 -1.797 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.420 2.574 -1.220 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.368 0.975 -2.447 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -14.582 0.794 -2.400 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.443 0.079 -3.238 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.091 -0.059 -2.555 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 43 48 BRANCH 42 61 ATOM 61 O LIG 1 -7.773 2.056 0.348 0.00 0.00 -0.491 OA BRANCH 61 62 ATOM 62 C LIG 1 -7.716 2.732 1.604 0.00 0.00 +0.229 C BRANCH 62 64 ATOM 63 C LIG 1 -9.064 0.910 2.739 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -7.798 1.754 2.776 0.00 0.00 +0.038 C ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 42 61 ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 14