REMARK Name = BDB057003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.387 -0.682 0.583 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.342 -0.985 1.924 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.303 -0.427 2.796 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.896 -0.514 4.200 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.806 -1.738 4.128 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.361 -1.675 2.703 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.532 0.049 0.072 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.980 -1.268 2.639 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.697 -0.963 1.503 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.242 -0.372 0.805 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.305 -2.154 3.424 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.835 -1.743 1.089 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.843 -0.876 0.384 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.709 -0.066 1.133 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.644 0.752 0.496 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.728 0.782 -0.901 0.00 0.00 -0.010 A ATOM 17 C LIG 1 4.854 -0.017 -1.650 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.917 -0.838 -1.014 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.729 1.622 -1.555 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.115 1.601 -1.461 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.942 0.649 -0.672 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.768 2.582 -2.195 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.884 3.321 -2.827 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.242 2.897 -2.602 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -2.826 -1.686 5.112 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.320 -0.853 5.011 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.522 -1.292 -0.277 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -3.971 0.683 -0.517 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -3.045 -0.177 -1.068 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.411 0.223 -1.746 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -4.557 0.453 0.539 0.00 0.00 -0.273 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.252 2.000 -1.250 0.00 0.00 +0.111 C ATOM 33 C LIG 1 -4.021 2.074 -2.752 0.00 0.00 +0.038 C ATOM 34 C LIG 1 -3.067 2.768 -1.821 0.00 0.00 +0.038 C BRANCH 32 37 ATOM 35 C LIG 1 -6.998 4.401 -0.109 0.00 0.00 +0.109 C ATOM 36 C LIG 1 -5.886 3.942 -1.018 0.00 0.00 +0.211 C ATOM 37 N LIG 1 -5.351 2.732 -0.636 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -5.729 2.277 0.197 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -5.545 4.602 -1.994 0.00 0.00 -0.276 OA ENDBRANCH 32 37 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 40 ATOM 40 C LIG 1 -2.040 -2.482 -1.171 0.00 0.00 -0.011 C ATOM 41 C LIG 1 -1.470 -3.620 -0.298 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -3.249 -3.047 -1.950 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -0.956 -2.075 -2.193 0.00 0.00 +0.013 C ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 10