REMARK Name = BDB034728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.048 2.244 -0.017 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.636 2.725 0.657 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.526 0.959 -0.354 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.787 0.560 0.126 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.262 -0.685 -0.240 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -4.459 -1.335 0.095 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -4.501 -2.586 -0.564 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -3.288 -2.695 -1.275 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -2.907 -3.795 -2.111 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -5.410 -3.401 -0.526 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -2.538 -1.529 -1.081 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -1.314 -1.163 -1.591 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -0.818 0.095 -1.224 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -5.533 -0.787 0.885 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -6.451 0.111 0.056 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.682 0.656 0.803 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -7.298 1.479 2.035 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -8.664 -0.455 1.183 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -8.350 1.538 -0.110 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -9.173 1.844 0.308 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 21 C LIG 1 2.585 2.308 0.065 0.00 0.00 +0.220 A ATOM 22 N LIG 1 1.322 1.850 -0.021 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 0.289 2.713 0.088 0.00 0.00 +0.147 A ATOM 24 C LIG 1 0.512 4.069 0.274 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -0.753 5.223 0.436 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 1.825 4.460 0.345 0.00 0.00 +0.137 A ATOM 27 N LIG 1 2.863 3.607 0.248 0.00 0.00 -0.221 NA BRANCH 21 31 ATOM 28 C LIG 1 5.701 -0.566 -0.047 0.00 0.00 +0.078 C ATOM 29 C LIG 1 5.937 0.856 0.496 0.00 0.00 +0.032 C ATOM 30 C LIG 1 4.987 1.902 -0.090 0.00 0.00 +0.108 C ATOM 31 N LIG 1 3.626 1.399 -0.004 0.00 0.00 -0.300 N ATOM 32 C LIG 1 3.320 0.105 -0.604 0.00 0.00 +0.108 C ATOM 33 C LIG 1 4.586 -0.590 -1.102 0.00 0.00 +0.032 C BRANCH 28 36 ATOM 34 C LIG 1 9.228 -2.058 -0.294 0.00 0.00 +0.131 C ATOM 35 N LIG 1 8.024 -1.462 0.265 0.00 0.00 -0.307 N ATOM 36 C LIG 1 6.998 -1.141 -0.624 0.00 0.00 +0.218 C ATOM 37 O LIG 1 7.134 -1.279 -1.841 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 7.827 -1.674 1.692 0.00 0.00 +0.131 C ENDBRANCH 28 36 ENDBRANCH 21 31 ENDBRANCH 1 23 TORSDOF 8