REMARK Name = BDB038214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.792 2.708 0.039 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.528 3.436 0.146 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.678 2.833 1.266 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -0.479 1.333 1.022 0.00 0.00 -0.001 C ATOM 5 C LIG 1 0.572 0.976 -0.058 0.00 0.00 +0.092 C ATOM 6 N LIG 1 1.448 0.383 0.965 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 0.471 0.654 2.034 0.00 0.00 +0.092 C ATOM 8 C LIG 1 -1.832 0.623 0.911 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.684 1.264 -0.185 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.893 3.285 -1.694 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -5.694 4.537 -2.257 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -6.893 5.367 -3.170 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -4.474 5.117 -2.017 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -3.505 4.538 -1.280 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -3.751 3.320 -0.774 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -4.916 2.680 -0.984 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -7.142 2.634 -1.888 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -7.894 3.315 -1.847 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -11.093 -1.396 0.459 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -10.180 -2.598 0.476 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -10.581 -3.625 1.028 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.917 -2.489 -0.124 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -8.424 -1.216 -0.574 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -9.280 -0.107 -0.547 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.847 1.153 -0.999 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.537 1.357 -1.446 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.682 0.258 -1.457 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -7.114 -1.007 -1.028 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -10.641 -0.236 -0.037 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -8.067 -3.700 -0.190 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -8.763 -4.895 -0.860 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -7.503 -4.074 1.181 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -12.354 -1.608 0.983 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -13.140 -0.506 1.393 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -15.973 1.574 -0.064 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -15.031 0.935 0.821 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -15.318 0.777 1.778 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.987 0.181 0.310 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -13.747 0.108 -0.892 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 2.664 1.188 1.151 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 3.591 0.577 2.229 0.00 0.00 +0.006 C ATOM 42 C LIG 1 4.158 -0.799 1.833 0.00 0.00 +0.024 C ATOM 43 C LIG 1 5.244 -0.711 0.757 0.00 0.00 +0.105 C ATOM 44 N LIG 1 6.292 0.231 1.192 0.00 0.00 -0.330 N ATOM 45 C LIG 1 5.807 1.587 1.472 0.00 0.00 +0.105 C ATOM 46 C LIG 1 4.749 1.529 2.572 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 7.506 0.107 0.497 0.00 0.00 +0.033 A ATOM 48 C LIG 1 8.263 -1.071 0.640 0.00 0.00 +0.069 A ATOM 49 C LIG 1 9.512 -1.246 0.015 0.00 0.00 +0.134 A ATOM 50 C LIG 1 10.032 -0.205 -0.773 0.00 0.00 +0.078 A ATOM 51 C LIG 1 9.275 0.966 -0.938 0.00 0.00 +0.018 A ATOM 52 C LIG 1 8.037 1.118 -0.308 0.00 0.00 +0.024 A BRANCH 50 53 ATOM 53 C LIG 1 11.357 -0.242 -1.474 0.00 0.00 +0.248 C ATOM 54 N LIG 1 12.262 -1.200 -1.075 0.00 0.00 -0.300 N ATOM 55 H LIG 1 11.875 -1.960 -0.517 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 11.609 0.567 -2.361 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 13.476 -1.469 -1.833 0.00 0.00 +0.160 C ATOM 58 C LIG 1 14.059 -2.793 -1.327 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.493 -3.874 -1.497 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.174 -2.717 -0.529 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.495 -3.597 -0.148 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.647 -1.602 0.114 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.439 -1.704 1.048 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.086 -0.274 -0.327 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.521 -0.356 -1.736 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 50 53 BRANCH 49 66 ATOM 66 O LIG 1 10.272 -2.381 0.161 0.00 0.00 -0.494 OA ATOM 67 C LIG 1 9.613 -3.553 0.631 0.00 0.00 +0.277 C ENDBRANCH 49 66 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 13