REMARK Name = BDB038188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.455 1.200 0.840 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.247 0.323 -0.022 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.629 0.314 -1.419 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.193 -0.239 -1.407 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.454 -0.098 -0.018 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.001 1.180 0.688 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.916 3.649 1.830 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.117 4.726 2.181 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.760 6.220 2.744 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.768 4.530 2.096 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.218 3.374 1.669 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.032 2.369 1.305 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.371 2.486 1.388 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.339 3.825 1.840 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.556 4.495 2.581 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.395 -0.200 -0.311 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.448 -1.040 0.952 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.707 -2.233 0.912 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.111 -0.379 2.126 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.149 0.668 2.092 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.874 1.287 0.865 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.948 2.333 0.786 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.251 2.754 1.924 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.469 2.078 3.124 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.437 1.067 3.220 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.635 0.904 -0.311 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.727 -0.801 3.398 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.118 -2.074 3.997 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -11.249 -0.979 3.257 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.192 -0.441 -1.425 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.803 -1.731 -1.521 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.082 -0.640 -4.936 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.657 -0.663 -3.558 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -11.185 0.148 -3.173 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -11.433 -1.867 -2.901 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -11.725 -2.952 -3.408 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 0.629 0.448 -2.526 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.969 -0.134 -2.636 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 1.975 -1.449 -3.284 0.00 0.00 +0.085 C ATOM 40 C LIG 1 3.375 -1.878 -3.741 0.00 0.00 +0.025 C ATOM 41 C LIG 1 4.414 -1.216 -2.852 0.00 0.00 +0.004 C ATOM 42 C LIG 1 5.834 -1.821 -2.892 0.00 0.00 +0.113 C ATOM 43 N LIG 1 5.893 -1.544 -1.472 0.00 0.00 -0.326 N ATOM 44 C LIG 1 4.455 -1.691 -1.387 0.00 0.00 +0.113 C ATOM 45 C LIG 1 4.360 0.308 -3.020 0.00 0.00 +0.025 C ATOM 46 C LIG 1 2.916 0.788 -3.245 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 6.820 -2.109 -0.558 0.00 0.00 +0.073 A ATOM 48 C LIG 1 7.585 -1.255 0.260 0.00 0.00 +0.153 A ATOM 49 C LIG 1 8.438 -1.780 1.240 0.00 0.00 +0.080 A ATOM 50 C LIG 1 8.535 -3.183 1.379 0.00 0.00 +0.017 A ATOM 51 C LIG 1 7.817 -4.029 0.547 0.00 0.00 +0.003 A ATOM 52 C LIG 1 6.966 -3.497 -0.421 0.00 0.00 +0.027 A BRANCH 49 53 ATOM 53 C LIG 1 9.248 -0.972 2.193 0.00 0.00 +0.248 C ATOM 54 N LIG 1 9.386 0.387 2.013 0.00 0.00 -0.300 N ATOM 55 H LIG 1 8.709 0.878 2.577 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 9.741 -1.498 3.184 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 10.734 0.968 2.195 0.00 0.00 +0.160 C ATOM 58 C LIG 1 10.967 2.249 1.361 0.00 0.00 +0.240 C ATOM 59 O LIG 1 10.270 2.594 0.414 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 12.164 2.878 1.600 0.00 0.00 -0.255 N ATOM 61 H LIG 1 12.312 3.668 0.982 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.316 2.139 1.698 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.400 2.586 1.334 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.201 0.733 2.249 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.910 0.059 1.795 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 49 53 BRANCH 48 66 ATOM 66 O LIG 1 7.500 0.104 0.098 0.00 0.00 -0.492 OA ATOM 67 C LIG 1 8.047 0.516 -1.156 0.00 0.00 +0.277 C ENDBRANCH 48 66 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13