REMARK Name = BDB038230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.034 1.957 -0.052 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.445 0.586 0.262 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.804 0.124 1.568 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.271 0.176 1.497 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.229 1.250 0.525 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.743 2.421 0.447 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.050 2.333 -3.001 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.436 3.393 -3.651 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.963 4.010 -5.167 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.350 3.938 -3.014 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.873 3.493 -1.835 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.497 2.452 -1.263 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.576 1.875 -1.821 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.213 1.751 -3.571 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.090 1.630 -4.571 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.466 -0.909 0.911 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.334 -1.772 0.028 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.264 -2.384 0.556 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.044 -1.839 -1.341 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.080 -0.949 -1.931 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.325 -0.116 -1.096 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.365 0.765 -1.629 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.124 0.843 -3.002 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.912 0.047 -3.836 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.867 -0.839 -3.313 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.524 -0.138 0.349 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.833 -2.768 -2.181 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -11.263 -2.267 -2.393 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.816 -4.216 -1.667 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.747 -0.987 2.264 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.075 -0.127 3.172 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -10.560 2.716 2.751 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -9.929 1.435 2.925 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -10.414 0.604 2.597 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -8.569 1.320 3.131 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -7.816 2.274 3.307 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 O LIG 1 0.194 -1.126 1.107 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 1.534 -1.423 1.497 0.00 0.00 +0.134 C ATOM 39 C LIG 1 1.758 -2.937 1.522 0.00 0.00 +0.116 C ATOM 40 N LIG 1 3.202 -3.134 1.295 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 3.954 -3.009 2.542 0.00 0.00 +0.105 C ATOM 42 C LIG 1 3.537 -2.114 0.270 0.00 0.00 +0.096 C ATOM 43 C LIG 1 2.571 -0.936 0.489 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 5.010 -1.678 0.104 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 5.418 -0.844 1.192 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 6.715 -0.411 1.203 0.00 0.00 +0.121 A ATOM 47 C LIG 1 7.637 -0.574 0.166 0.00 0.00 +0.059 A ATOM 48 C LIG 1 8.902 -0.050 0.360 0.00 0.00 +0.053 A ATOM 49 C LIG 1 10.066 -0.047 -0.523 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.058 0.631 0.134 0.00 0.00 -0.222 N ATOM 51 C LIG 1 10.660 1.010 1.387 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.298 1.561 2.263 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.088 -0.555 -1.628 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.264 0.603 1.524 0.00 0.00 +0.050 A ATOM 55 C LIG 1 8.377 0.774 2.565 0.00 0.00 +0.017 A ATOM 56 C LIG 1 7.087 0.262 2.390 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 12.418 0.727 -0.374 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.288 -0.336 0.306 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.842 -1.365 0.812 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.646 -0.112 0.266 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.223 -0.813 0.712 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.300 1.019 -0.158 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.520 1.123 -0.058 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.451 2.088 -0.806 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.048 2.108 -0.217 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13