REMARK Name = BDB013354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.119 1.327 -0.029 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.847 0.283 0.743 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.371 0.533 0.921 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.683 2.028 0.844 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.234 2.620 -0.500 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.468 4.147 -0.445 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.733 2.386 -0.693 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.093 3.113 -1.458 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.634 -1.130 0.193 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.322 -2.178 1.077 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.142 -3.482 0.607 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.282 -3.753 -0.750 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.051 -5.356 -1.330 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.612 -2.735 -1.640 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.798 -1.432 -1.169 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.918 -0.084 2.206 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.776 -1.194 2.130 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.277 -1.784 3.292 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.323 -3.144 3.176 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.935 -1.281 4.543 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.083 -0.182 4.635 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.577 0.412 3.475 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.373 1.281 -0.125 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 2.008 0.951 1.212 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.494 0.716 1.361 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.530 -0.409 1.614 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.846 0.489 -1.371 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.130 1.014 -1.909 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 3.111 2.023 -2.091 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 3.746 0.243 -3.276 0.00 0.00 +0.029 S ATOM 31 O LIG 1 4.335 1.302 -4.067 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 2.731 -0.629 -3.820 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.088 -0.734 -2.607 0.00 0.00 +0.185 C BRANCH 33 35 ATOM 34 C LIG 1 5.794 -2.733 -1.260 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.621 -1.894 -1.741 0.00 0.00 +0.021 C ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.943 2.031 -1.736 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.444 2.046 -1.642 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.168 3.024 -1.730 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.962 0.823 -1.411 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.932 0.976 -1.382 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12