REMARK Name = BDB038302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.974 1.677 2.711 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.958 1.704 3.753 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.645 1.106 3.236 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.828 -0.024 2.202 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.217 -0.655 2.341 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -3.328 0.379 2.139 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.225 3.165 2.312 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.129 4.300 3.104 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.422 5.413 3.319 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.934 4.483 3.752 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.894 3.634 3.651 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.040 2.561 2.859 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.179 2.321 2.183 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.440 2.912 1.617 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -8.228 3.202 2.189 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.261 -0.957 -1.182 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.264 -1.590 -2.120 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.690 -2.371 -2.973 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.909 -1.265 -1.981 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.492 -0.216 -1.091 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.447 0.402 -0.271 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -9.081 1.432 0.618 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.755 1.865 0.730 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.817 1.274 -0.112 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.174 0.253 -1.006 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.845 -0.016 -0.322 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.930 -1.978 -2.833 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.991 -3.504 -2.666 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.042 -1.569 -4.304 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.562 -1.412 -1.316 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.605 -0.773 -0.594 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.200 1.901 -3.224 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.991 0.660 -2.524 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.543 -0.106 -3.020 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.965 0.606 -1.146 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -14.230 1.556 -0.415 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 0.266 -1.106 2.306 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.617 -0.542 2.266 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 2.634 -1.634 2.180 0.00 0.00 +0.104 C ATOM 40 C LIG 1 3.433 -0.705 1.224 0.00 0.00 +0.085 C ATOM 41 C LIG 1 2.016 -0.155 0.879 0.00 0.00 +0.104 C BRANCH 40 42 ATOM 42 N LIG 1 3.990 -1.449 0.072 0.00 0.00 -0.297 NA ATOM 43 C LIG 1 4.483 -0.504 -0.951 0.00 0.00 +0.085 C ATOM 44 C LIG 1 6.010 -0.436 -1.107 0.00 0.00 +0.023 C ATOM 45 C LIG 1 6.698 -0.441 0.265 0.00 0.00 +0.021 C ATOM 46 C LIG 1 6.304 -1.704 1.053 0.00 0.00 +0.023 C ATOM 47 C LIG 1 5.041 -2.378 0.504 0.00 0.00 +0.085 C BRANCH 45 48 ATOM 48 C LIG 1 8.212 -0.267 0.246 0.00 0.00 -0.043 A ATOM 49 C LIG 1 9.003 -0.636 -0.855 0.00 0.00 +0.017 A ATOM 50 C LIG 1 10.370 -0.447 -0.760 0.00 0.00 +0.050 A ATOM 51 C LIG 1 11.430 -0.712 -1.731 0.00 0.00 +0.255 C ATOM 52 N LIG 1 12.611 -0.374 -1.128 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.404 0.146 0.121 0.00 0.00 +0.254 C ATOM 54 O LIG 1 13.211 0.606 0.905 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 11.241 -1.155 -2.847 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 10.966 0.076 0.370 0.00 0.00 +0.049 A ATOM 57 C LIG 1 10.229 0.445 1.476 0.00 0.00 +0.014 A ATOM 58 C LIG 1 8.842 0.266 1.405 0.00 0.00 +0.005 A BRANCH 52 59 ATOM 59 C LIG 1 13.880 -0.358 -1.838 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.182 1.073 -2.296 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.324 1.943 -2.440 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 15.498 1.334 -2.610 0.00 0.00 -0.255 N ATOM 63 H LIG 1 15.700 2.278 -2.914 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 16.588 0.530 -2.390 0.00 0.00 +0.219 C ATOM 65 O LIG 1 17.727 0.926 -2.626 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 16.311 -0.871 -1.898 0.00 0.00 +0.098 C ATOM 67 C LIG 1 15.055 -0.915 -1.039 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12