REMARK Name = BDB038621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.921 -1.215 0.112 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.327 -2.423 0.565 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.626 -2.790 0.431 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.545 -1.947 -0.185 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.148 -0.691 -0.648 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.804 -0.335 -0.498 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.807 0.598 0.698 0.00 0.00 -0.033 A ATOM 8 C LIG 1 2.534 1.016 0.278 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.487 0.118 0.382 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.077 0.300 0.014 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.565 -0.897 0.300 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.337 -1.883 0.875 0.00 0.00 +0.151 C ATOM 13 O LIG 1 -0.357 1.347 -0.431 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.646 -1.167 0.889 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.887 -1.598 1.318 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.966 -0.708 1.221 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 4.989 1.545 0.601 0.00 0.00 +0.119 C BRANCH 17 19 ATOM 18 C LIG 1 4.966 1.836 -1.826 0.00 0.00 +0.105 C ATOM 19 N LIG 1 5.766 1.515 -0.648 0.00 0.00 -0.298 NA BRANCH 19 20 ATOM 20 C LIG 1 6.568 0.292 -0.822 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 8.066 0.538 -1.141 0.00 0.00 +0.079 C ATOM 22 C LIG 1 8.445 1.435 -2.361 0.00 0.00 +0.036 C ATOM 23 C LIG 1 8.666 2.610 -1.395 0.00 0.00 +0.006 C ATOM 24 C LIG 1 8.787 1.596 -0.245 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 8.723 -0.760 -1.155 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 9.662 -0.572 -1.324 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -5.115 0.239 -1.260 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.253 0.725 -0.571 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -7.169 1.564 -1.232 0.00 0.00 +0.031 A ATOM 30 C LIG 1 -6.956 1.952 -2.557 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -5.826 1.496 -3.236 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -4.919 0.648 -2.594 0.00 0.00 +0.010 A BRANCH 28 33 ATOM 33 C LIG 1 -6.544 0.371 0.817 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -5.812 0.719 1.925 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -4.637 1.544 2.006 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -6.440 0.151 2.992 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -7.511 -0.484 2.584 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -7.587 -0.334 1.220 0.00 0.00 -0.129 NA ENDBRANCH 28 33 BRANCH 30 39 ATOM 39 C LIG 1 -7.893 2.814 -3.216 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -8.644 3.518 -3.752 0.00 0.00 -0.191 NA ENDBRANCH 30 39 ENDBRANCH 5 27 BRANCH 3 41 ATOM 41 C LIG 1 -4.047 -4.138 0.964 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -5.192 -4.251 1.946 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.787 -4.478 2.414 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 10