REMARK Name = BDB013514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.123 1.638 2.667 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.065 0.695 2.162 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.608 0.729 0.831 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.363 -0.204 0.417 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.899 -1.170 1.294 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.418 -1.192 2.606 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.549 -0.276 3.032 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.133 1.737 -0.176 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.574 1.540 -0.514 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.265 2.894 -1.265 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -3.034 2.782 -2.689 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -2.821 4.065 -0.535 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.006 2.774 -0.988 0.00 0.00 +0.150 A ATOM 14 C LIG 1 -5.679 1.582 -0.755 0.00 0.00 +0.165 A ATOM 15 C LIG 1 -7.028 1.683 -0.429 0.00 0.00 +0.158 A ATOM 16 N LIG 1 -7.727 2.841 -0.359 0.00 0.00 -0.260 NA ATOM 17 C LIG 1 -7.045 3.973 -0.607 0.00 0.00 +0.113 A ATOM 18 O LIG 1 -5.194 0.310 -0.774 0.00 0.00 -0.484 OA ATOM 19 C LIG 1 -4.207 0.051 -1.774 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -4.410 -1.394 -2.232 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -5.699 3.992 -0.916 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -2.809 0.214 -1.169 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.936 -2.160 0.749 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 3.172 -1.490 0.121 0.00 0.00 -0.034 A ATOM 25 C LIG 1 3.697 -1.919 -1.132 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.062 -3.021 -1.934 0.00 0.00 +0.046 C ATOM 27 C LIG 1 4.844 -1.252 -1.619 0.00 0.00 +0.116 A ATOM 28 N LIG 1 5.556 -1.447 -2.778 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 6.562 -0.584 -2.802 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 6.482 0.154 -1.681 0.00 0.00 -0.247 N ATOM 31 C LIG 1 7.453 1.186 -1.432 0.00 0.00 +0.175 C ATOM 32 C LIG 1 5.428 -0.222 -0.894 0.00 0.00 +0.089 A ATOM 33 C LIG 1 4.941 0.216 0.335 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.806 -0.438 0.822 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 2.334 -3.354 1.641 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.336 -3.050 2.724 0.00 0.00 +0.306 C ATOM 37 O LIG 1 3.321 -2.123 3.514 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 4.305 -3.984 2.798 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 4.885 -3.672 3.523 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7