REMARK Name = BDB038182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.284 -0.626 2.502 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.967 -0.284 3.063 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.163 -0.565 2.040 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.043 0.125 0.741 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.405 -0.176 0.217 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.537 0.091 1.241 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.840 -3.746 1.607 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.136 -4.662 2.374 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.431 -6.356 2.340 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.152 -4.142 3.175 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.858 -2.829 3.236 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.567 -1.991 2.462 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.552 -2.426 1.657 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.904 -4.211 0.789 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.648 -5.083 0.337 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 8.706 0.479 -0.353 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.370 -0.106 -1.577 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.159 0.598 -2.210 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.071 -1.430 -1.934 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.013 -2.149 -1.277 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.366 -1.556 -0.187 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.330 -2.223 0.494 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.894 -3.489 0.100 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.548 -4.085 -0.979 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.578 -3.424 -1.666 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.763 -0.234 0.280 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.788 -2.022 -3.087 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.287 -1.448 -4.415 0.00 0.00 +0.030 C ATOM 29 C LIG 1 11.318 -1.930 -2.975 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 9.137 1.743 0.017 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 8.544 2.348 1.155 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 7.405 4.125 3.238 0.00 0.00 +0.128 C ATOM 33 N LIG 1 8.625 4.418 2.527 0.00 0.00 -0.316 N ATOM 34 H LIG 1 9.030 5.343 2.620 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.149 3.720 1.466 0.00 0.00 +0.250 C ATOM 36 O LIG 1 10.075 4.228 0.838 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 -0.963 -0.268 -0.265 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.424 0.067 0.100 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.363 -0.410 -1.023 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.817 -0.071 -0.693 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -4.935 1.377 -0.503 0.00 0.00 -0.329 N ATOM 42 C LIG 1 -4.114 1.892 0.611 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -2.640 1.569 0.354 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.164 2.017 -0.674 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -7.446 1.484 -0.552 0.00 0.00 +0.071 A ATOM 46 C LIG 1 -7.985 0.167 -0.140 0.00 0.00 +0.256 C ATOM 47 N LIG 1 -9.349 0.218 -0.268 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.768 1.468 -0.600 0.00 0.00 +0.255 C ATOM 49 O LIG 1 -10.902 1.901 -0.690 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -7.356 -0.797 0.256 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 -8.569 2.270 -0.812 0.00 0.00 +0.055 A ATOM 52 C LIG 1 -8.522 3.600 -1.193 0.00 0.00 +0.059 A ATOM 53 C LIG 1 -7.266 4.166 -1.329 0.00 0.00 +0.123 A ATOM 54 C LIG 1 -6.122 3.381 -1.075 0.00 0.00 +0.069 A BRANCH 47 55 ATOM 55 C LIG 1 -10.224 -0.859 0.177 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -10.721 -0.556 1.594 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.139 0.191 2.380 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -11.851 -1.238 1.990 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.186 -1.031 2.921 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -12.689 -1.997 1.210 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -13.743 -2.437 1.657 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -12.221 -2.289 -0.197 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -11.405 -1.131 -0.752 0.00 0.00 +0.041 C ENDBRANCH 47 55 BRANCH 53 64 ATOM 64 O LIG 1 -7.003 5.454 -1.707 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 -8.124 6.297 -1.951 0.00 0.00 +0.277 C ENDBRANCH 53 64 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12