REMARK Name = BDB016995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.091 -3.138 -2.139 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -1.315 -2.769 -1.469 0.00 0.00 -0.333 N ATOM 3 C LIG 1 -1.598 -1.559 -0.868 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -2.898 -1.715 -0.392 0.00 0.00 +0.115 A ATOM 5 N LIG 1 -3.382 -2.973 -0.712 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -2.408 -3.576 -1.349 0.00 0.00 +0.200 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.662 -0.440 -0.823 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.479 -0.503 -0.012 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.388 0.566 0.031 0.00 0.00 +0.072 A ATOM 10 C LIG 1 1.131 1.698 -0.746 0.00 0.00 +0.136 A ATOM 11 F LIG 1 1.968 2.748 -0.743 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -0.000 1.772 -1.555 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -0.895 0.704 -1.595 0.00 0.00 +0.013 A BRANCH 9 14 ATOM 14 C LIG 1 2.593 0.430 0.896 0.00 0.00 +0.247 C ATOM 15 N LIG 1 3.396 1.537 1.044 0.00 0.00 -0.307 N ATOM 16 H LIG 1 3.215 2.358 0.479 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 2.834 -0.647 1.435 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 4.659 1.482 1.743 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 C LIG 1 5.803 1.370 0.769 0.00 0.00 -0.030 A ATOM 20 C LIG 1 6.165 0.119 0.248 0.00 0.00 +0.005 A ATOM 21 C LIG 1 7.210 0.009 -0.670 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.900 1.148 -1.082 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.542 2.398 -0.579 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.497 2.510 0.340 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 14 ENDBRANCH 3 7 BRANCH 4 25 ATOM 25 C LIG 1 -3.701 -0.745 0.356 0.00 0.00 +0.092 A ATOM 26 N LIG 1 -3.123 0.433 0.698 0.00 0.00 -0.253 NA ATOM 27 C LIG 1 -3.864 1.315 1.399 0.00 0.00 +0.112 A ATOM 28 C LIG 1 -5.172 1.087 1.779 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -5.766 -0.124 1.424 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -5.013 -1.054 0.701 0.00 0.00 +0.041 A BRANCH 29 31 ATOM 31 C LIG 1 -7.141 -0.417 1.799 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -7.936 0.415 2.499 0.00 0.00 -0.133 NA ATOM 33 N LIG 1 -9.053 -0.325 2.563 0.00 0.00 -0.176 N ATOM 34 H LIG 1 -9.891 -0.001 3.039 0.00 0.00 +0.214 HD ATOM 35 N LIG 1 -9.005 -1.518 1.965 0.00 0.00 -0.049 NA ATOM 36 N LIG 1 -7.779 -1.591 1.468 0.00 0.00 -0.108 NA ENDBRANCH 29 31 ENDBRANCH 4 25 TORSDOF 6