REMARK Name = BDB038089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.121 1.847 -0.193 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.637 0.537 0.202 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.575 -0.569 -0.044 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.848 -0.225 0.234 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.904 1.031 1.010 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.176 2.237 0.370 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.246 3.587 -0.495 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.830 4.894 -0.709 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.915 6.203 -0.962 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.474 5.101 -0.722 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.568 4.120 -0.542 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.034 2.875 -0.346 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.347 2.595 -0.316 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.637 3.311 -0.428 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.132 3.850 -1.131 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -8.525 -1.371 1.023 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -7.762 -0.211 0.686 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -8.335 0.759 -0.146 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.613 1.912 -0.507 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -6.301 2.123 -0.068 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -5.754 1.172 0.791 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.695 0.588 -0.650 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -10.428 -0.490 -0.336 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -6.467 0.021 1.158 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -9.834 -1.546 0.564 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -10.525 -2.521 0.870 0.00 0.00 -0.264 OA BRANCH 16 27 ATOM 27 C LIG 1 -7.976 -2.449 1.852 0.00 0.00 +0.125 C BRANCH 27 28 ATOM 28 C LIG 1 -7.535 -3.677 1.040 0.00 0.00 +0.021 C BRANCH 28 30 ATOM 29 C LIG 1 -4.995 -3.530 1.105 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -6.244 -3.501 0.237 0.00 0.00 -0.002 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 16 27 BRANCH 23 31 ATOM 31 O LIG 1 -11.724 -0.739 -0.755 0.00 0.00 -0.477 OA BRANCH 31 32 ATOM 32 C LIG 1 -12.412 0.239 -1.520 0.00 0.00 +0.324 C BRANCH 32 33 ATOM 33 C LIG 1 -12.873 1.458 -0.717 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -13.192 1.179 0.594 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -13.129 0.215 0.906 0.00 0.00 +0.148 HD ATOM 36 C LIG 1 -13.705 2.182 1.490 0.00 0.00 +0.128 C ATOM 37 O LIG 1 -12.970 2.573 -1.222 0.00 0.00 -0.272 OA ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 38 ATOM 38 C LIG 1 1.605 -0.155 -1.031 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 C LIG 1 3.125 0.063 -0.868 0.00 0.00 +0.006 C ATOM 40 C LIG 1 3.805 0.092 -2.246 0.00 0.00 +0.024 C ATOM 41 C LIG 1 5.318 0.274 -2.120 0.00 0.00 +0.105 C ATOM 42 N LIG 1 5.880 -0.780 -1.254 0.00 0.00 -0.330 N ATOM 43 C LIG 1 5.288 -0.823 0.093 0.00 0.00 +0.105 C ATOM 44 C LIG 1 3.777 -1.028 -0.005 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 7.282 -0.880 -1.345 0.00 0.00 +0.030 A ATOM 46 C LIG 1 8.142 -0.621 -0.266 0.00 0.00 +0.037 A ATOM 47 C LIG 1 9.505 -0.756 -0.465 0.00 0.00 +0.051 A ATOM 48 C LIG 1 10.615 -0.554 0.463 0.00 0.00 +0.255 C ATOM 49 N LIG 1 11.764 -0.789 -0.242 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.492 -1.188 -1.523 0.00 0.00 +0.254 C ATOM 51 O LIG 1 12.267 -1.515 -2.401 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 10.480 -0.250 1.633 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 10.040 -1.144 -1.676 0.00 0.00 +0.050 A ATOM 54 C LIG 1 9.241 -1.423 -2.761 0.00 0.00 +0.015 A ATOM 55 C LIG 1 7.858 -1.287 -2.582 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 13.100 -0.839 0.332 0.00 0.00 +0.171 C ATOM 57 C LIG 1 13.250 -2.123 1.154 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.560 -3.127 0.990 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 14.273 -2.124 2.076 0.00 0.00 -0.255 N ATOM 60 H LIG 1 14.379 -2.973 2.615 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 15.055 -1.066 2.467 0.00 0.00 +0.219 C ATOM 62 O LIG 1 15.881 -1.187 3.366 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 14.888 0.222 1.693 0.00 0.00 +0.098 C ATOM 64 C LIG 1 13.463 0.376 1.181 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 13