REMARK Name = BDB036713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 2.286 -0.821 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.361 0.986 -1.264 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.400 0.143 -1.840 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.104 0.640 -1.939 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.708 1.893 -1.514 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.678 1.934 -1.823 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.083 0.796 -2.393 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.036 -0.013 -2.467 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.666 2.748 -0.940 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.696 4.290 0.279 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.024 3.028 -0.292 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.715 0.592 -1.087 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.282 1.412 -0.862 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.247 -0.650 -1.028 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.610 -0.813 -1.087 0.00 0.00 -0.264 N ATOM 16 H LIG 1 7.311 -0.092 -1.198 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.017 -2.092 -1.013 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.874 -2.763 -0.873 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.744 -1.923 -0.877 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.808 -4.306 -0.730 0.00 0.00 +0.040 C ATOM 21 C LIG 1 6.817 -5.011 0.140 0.00 0.00 +0.010 C ATOM 22 C LIG 1 5.389 -4.903 0.589 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.505 3.017 -1.555 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.175 3.755 -0.942 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.181 2.947 -1.616 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.545 2.672 -2.989 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.644 4.161 -0.968 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.608 1.602 -0.548 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.058 1.556 0.741 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.334 0.475 1.587 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -4.206 -0.546 1.186 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -4.797 -0.458 -0.082 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -4.488 0.597 -0.953 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.199 2.541 1.164 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.725 3.243 2.294 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -4.554 -1.703 2.104 0.00 0.00 +0.145 C ATOM 37 C LIG 1 -5.767 -1.358 2.965 0.00 0.00 +0.043 C BRANCH 36 38 ATOM 38 O LIG 1 -3.433 -1.987 2.950 0.00 0.00 -0.375 OA ATOM 39 C LIG 1 -3.329 -3.363 3.288 0.00 0.00 +0.194 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 40 ATOM 40 O LIG 1 -5.173 0.666 -2.134 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -4.677 -0.286 -3.078 0.00 0.00 +0.277 C ENDBRANCH 33 40 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11