REMARK Name = BDB043203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -0.192 0.792 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -0.428 -0.387 1.246 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -1.332 0.586 1.063 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.988 1.763 0.425 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.302 1.896 -0.030 0.00 0.00 +0.131 A ATOM 6 N LIG 1 1.205 0.923 0.166 0.00 0.00 -0.199 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.651 0.422 1.544 0.00 0.00 -0.312 N ATOM 8 C LIG 1 -2.823 -0.710 2.485 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -3.331 -1.970 1.767 0.00 0.00 +0.128 C ATOM 10 N LIG 1 -4.685 -1.740 1.140 0.00 0.00 -0.178 NA ATOM 11 C LIG 1 -4.936 -0.294 0.814 0.00 0.00 +0.128 C ATOM 12 C LIG 1 -3.640 0.448 0.436 0.00 0.00 +0.123 C BRANCH 10 13 ATOM 13 S LIG 1 -5.054 -2.854 -0.088 0.00 0.00 +0.029 S ATOM 14 O LIG 1 -4.590 -4.156 0.340 0.00 0.00 -0.158 OA ATOM 15 O LIG 1 -4.633 -2.276 -1.346 0.00 0.00 -0.158 OA ATOM 16 C LIG 1 -6.834 -2.873 -0.029 0.00 0.00 +0.215 C ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 17 ATOM 17 N LIG 1 1.691 -1.252 1.020 0.00 0.00 -0.284 N ATOM 18 H LIG 1 1.185 -1.994 1.481 0.00 0.00 +0.155 HD BRANCH 17 22 ATOM 19 C LIG 1 5.746 -2.111 0.151 0.00 0.00 +0.059 A ATOM 20 C LIG 1 5.198 -0.885 -0.236 0.00 0.00 +0.017 A ATOM 21 C LIG 1 3.857 -0.585 0.042 0.00 0.00 +0.024 A ATOM 22 C LIG 1 3.032 -1.495 0.709 0.00 0.00 +0.034 A ATOM 23 C LIG 1 3.598 -2.722 1.095 0.00 0.00 +0.024 A ATOM 24 C LIG 1 4.936 -3.032 0.822 0.00 0.00 +0.017 A BRANCH 19 25 ATOM 25 C LIG 1 7.175 -2.380 -0.168 0.00 0.00 +0.339 C ATOM 26 O LIG 1 7.899 -1.588 -0.749 0.00 0.00 -0.245 OA BRANCH 25 28 ATOM 27 C LIG 1 8.902 -3.941 0.002 0.00 0.00 +0.280 C ATOM 28 O LIG 1 7.540 -3.610 0.275 0.00 0.00 -0.464 OA ENDBRANCH 25 28 ENDBRANCH 19 25 ENDBRANCH 17 22 ENDBRANCH 1 17 BRANCH 5 29 ATOM 29 N LIG 1 0.788 3.023 -0.690 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.794 2.937 -0.782 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 0.249 4.101 -1.288 0.00 0.00 +0.146 A ATOM 32 N LIG 1 1.004 5.131 -1.679 0.00 0.00 -0.158 NA ATOM 33 N LIG 1 0.143 5.992 -2.239 0.00 0.00 -0.280 N ATOM 34 H LIG 1 0.509 6.867 -2.599 0.00 0.00 +0.189 HD ATOM 35 C LIG 1 -1.144 5.540 -2.261 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -2.249 6.317 -2.861 0.00 0.00 +0.065 C ATOM 37 C LIG 1 -1.102 4.303 -1.655 0.00 0.00 +0.068 A ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 8