REMARK Name = BDB023013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.915 1.869 2.488 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -2.647 0.708 1.520 0.00 0.00 +0.079 C ATOM 3 N LIG 1 -2.141 1.184 0.220 0.00 0.00 -0.277 N ATOM 4 C LIG 1 -3.003 1.725 -0.729 0.00 0.00 +0.306 C ATOM 5 N LIG 1 -4.209 1.050 -0.924 0.00 0.00 -0.276 N ATOM 6 C LIG 1 -4.158 -0.415 -1.172 0.00 0.00 +0.122 C ATOM 7 C LIG 1 -4.011 -0.671 -2.717 0.00 0.00 +0.111 C ATOM 8 N LIG 1 -4.940 0.045 -3.620 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.276 -0.544 -3.631 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -4.973 1.480 -3.266 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.190 1.752 -1.764 0.00 0.00 +0.125 C ATOM 12 O LIG 1 -2.711 2.741 -1.357 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -0.795 1.765 0.242 0.00 0.00 +0.165 C ATOM 14 C LIG 1 0.185 1.028 1.126 0.00 0.00 +0.067 A ATOM 15 C LIG 1 -0.253 0.073 2.026 0.00 0.00 -0.005 A ATOM 16 C LIG 1 0.732 -0.519 2.783 0.00 0.00 +0.120 A ATOM 17 N LIG 1 2.034 -0.194 2.698 0.00 0.00 -0.223 NA ATOM 18 C LIG 1 2.365 0.761 1.822 0.00 0.00 +0.216 A ATOM 19 N LIG 1 1.487 1.380 1.023 0.00 0.00 -0.218 NA ATOM 20 C LIG 1 -1.690 -0.338 2.116 0.00 0.00 +0.060 C ENDROOT BRANCH 6 21 ATOM 21 C LIG 1 -5.273 -1.210 -0.482 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -6.152 -0.626 0.447 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -7.139 -1.382 1.087 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.254 -2.743 0.826 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.377 -3.351 -0.066 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.391 -2.594 -0.706 0.00 0.00 +0.005 A ENDBRANCH 6 21 BRANCH 18 27 ATOM 27 N LIG 1 3.681 1.163 1.677 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.733 1.672 0.802 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.714 0.165 1.923 0.00 0.00 +0.076 C ATOM 30 C LIG 1 4.776 -0.858 0.784 0.00 0.00 +0.039 C ATOM 31 C LIG 1 5.917 -1.840 1.000 0.00 0.00 +0.111 C ATOM 32 N LIG 1 7.196 -1.135 1.197 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 7.193 -0.105 2.251 0.00 0.00 +0.111 C ATOM 34 C LIG 1 6.060 0.889 2.041 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 S LIG 1 8.312 -1.048 -0.065 0.00 0.00 +0.035 S ATOM 36 O LIG 1 8.279 -2.311 -0.773 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 9.551 -0.527 0.470 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 7.715 0.240 -1.206 0.00 0.00 +0.148 C ATOM 39 C LIG 1 6.804 -0.233 -2.307 0.00 0.00 +0.029 C ATOM 40 C LIG 1 8.241 0.099 -2.611 0.00 0.00 +0.029 C ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 18 27 TORSDOF 5