REMARK Name = BDB004998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.496 -1.636 1.552 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.194 -1.643 0.758 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.762 -0.637 1.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.992 -0.591 0.326 0.00 0.00 +0.030 A ATOM 5 C LIG 1 2.216 -1.537 -0.680 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.275 -2.534 -0.954 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.079 -2.590 -0.238 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.857 0.474 0.588 0.00 0.00 -0.314 N ATOM 9 H LIG 1 2.696 0.883 1.504 0.00 0.00 +0.149 HD BRANCH 8 10 ATOM 10 C LIG 1 4.279 0.295 0.441 0.00 0.00 +0.249 C BRANCH 10 11 ATOM 11 C LIG 1 4.838 0.841 -0.814 0.00 0.00 +0.083 A ATOM 12 N LIG 1 4.062 1.585 -1.663 0.00 0.00 -0.277 N ATOM 13 H LIG 1 3.079 1.819 -1.538 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 4.717 2.018 -2.756 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 5.948 1.529 -2.590 0.00 0.00 +0.066 A ATOM 16 C LIG 1 6.083 0.776 -1.408 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 7.101 1.817 -3.585 0.00 0.00 +0.040 C ATOM 18 C LIG 1 6.932 1.436 -5.034 0.00 0.00 +0.010 C ATOM 19 C LIG 1 7.897 0.676 -4.170 0.00 0.00 +0.010 C ENDBRANCH 15 17 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 O LIG 1 4.843 1.068 1.489 0.00 0.00 -0.369 OA ATOM 21 H LIG 1 5.809 1.021 1.384 0.00 0.00 +0.212 HD ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 N LIG 1 -2.575 -1.088 0.722 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -2.445 -1.344 -0.254 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.830 0.297 0.802 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -3.856 0.856 0.006 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -4.056 2.247 0.119 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -5.063 2.829 -0.682 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -5.860 2.049 -1.544 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -5.670 0.679 -1.635 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -3.305 2.980 0.976 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -2.384 2.342 1.708 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -4.675 0.088 -0.865 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -2.119 1.038 1.670 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -5.371 4.293 -0.668 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -6.336 4.752 -1.268 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -4.544 5.126 0.030 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -4.830 6.087 0.155 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -3.841 4.737 0.654 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 -1.903 -3.049 2.027 0.00 0.00 +0.042 C BRANCH 39 40 ATOM 40 C LIG 1 -3.009 -2.981 3.087 0.00 0.00 +0.083 C BRANCH 40 42 ATOM 41 C LIG 1 -4.394 -4.288 4.561 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -3.349 -4.335 3.543 0.00 0.00 -0.319 NA ATOM 43 H LIG 1 -2.521 -4.781 3.936 0.00 0.00 +0.122 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12