REMARK Name = BDB039102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.927 -2.497 2.076 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.373 -1.416 1.413 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.924 -1.236 1.350 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.463 -0.138 0.426 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.376 0.664 -0.297 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.919 1.660 -1.171 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.555 1.919 -1.335 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.660 1.136 -0.598 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.278 1.113 -0.497 0.00 0.00 -0.319 N ATOM 10 C LIG 1 -0.064 0.077 0.356 0.00 0.00 +0.142 A ATOM 11 N LIG 1 1.019 -0.492 0.847 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 5.857 0.401 -0.172 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.088 0.129 0.258 0.00 0.00 +0.095 A ATOM 14 C LIG 1 6.198 -0.244 1.167 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.121 -2.609 2.328 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.417 -0.332 0.721 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.221 -1.043 -0.183 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -3.534 -1.423 0.147 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -4.009 -1.082 1.429 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.202 -0.409 2.348 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.906 -0.042 1.997 0.00 0.00 +0.011 A BRANCH 18 22 ATOM 22 C LIG 1 -4.453 -2.174 -0.833 0.00 0.00 +0.087 C ATOM 23 C LIG 1 -5.621 -1.244 -1.227 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.770 -2.614 -2.147 0.00 0.00 +0.027 C BRANCH 22 25 ATOM 25 C LIG 1 -5.026 -3.434 -0.168 0.00 0.00 +0.315 C ATOM 26 O LIG 1 -6.163 -3.585 0.253 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.125 -4.429 -0.023 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -4.615 -5.130 0.456 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 30 ATOM 29 C LIG 1 5.526 -4.565 3.102 0.00 0.00 +0.282 C ATOM 30 O LIG 1 4.996 -3.428 2.421 0.00 0.00 -0.454 OA ENDBRANCH 1 30 BRANCH 9 31 ATOM 31 C LIG 1 -0.604 2.076 -1.167 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -1.185 1.494 -2.458 0.00 0.00 +0.033 C BRANCH 31 33 ATOM 33 C LIG 1 -1.665 2.680 -0.236 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 N LIG 1 -2.098 3.997 -0.676 0.00 0.00 -0.268 N ATOM 35 N LIG 1 -3.032 4.107 -1.640 0.00 0.00 -0.178 NA ATOM 36 C LIG 1 -3.186 5.429 -1.776 0.00 0.00 +0.154 A ATOM 37 C LIG 1 -2.351 6.154 -0.908 0.00 0.00 +0.078 A ATOM 38 CL LIG 1 -2.246 7.835 -0.776 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 -1.656 5.200 -0.206 0.00 0.00 +0.128 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8