REMARK Name = BDB021398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.325 -2.159 -0.505 0.00 0.00 +0.037 C ATOM 2 C LIG 1 1.291 -1.103 -1.014 0.00 0.00 -0.030 A ATOM 3 C LIG 1 0.786 -0.049 -1.806 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.637 0.959 -2.284 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.994 0.944 -1.965 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.493 -0.063 -1.138 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -0.669 0.041 -2.130 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -1.126 1.089 -2.574 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -1.438 -1.089 -1.879 0.00 0.00 -0.294 N ATOM 10 C LIG 1 2.653 -1.086 -0.674 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.799 -2.352 -1.536 0.00 0.00 +0.116 C ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.935 -0.059 -0.798 0.00 0.00 +0.247 C ATOM 13 N LIG 1 5.291 -0.209 0.531 0.00 0.00 -0.287 N ATOM 14 C LIG 1 6.685 -0.081 0.937 0.00 0.00 +0.102 C ATOM 15 C LIG 1 7.016 1.429 1.038 0.00 0.00 +0.182 C ATOM 16 O LIG 1 6.180 2.085 2.019 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 4.781 1.794 1.815 0.00 0.00 +0.182 C ATOM 18 C LIG 1 6.655 -0.721 2.331 0.00 0.00 +0.027 C ATOM 19 C LIG 1 5.214 -0.488 2.829 0.00 0.00 +0.027 C ATOM 20 C LIG 1 4.531 0.270 1.684 0.00 0.00 +0.102 C ATOM 21 O LIG 1 5.754 0.071 -1.703 0.00 0.00 -0.270 OA ENDBRANCH 6 12 BRANCH 1 23 ATOM 22 C LIG 1 1.559 -4.327 -1.211 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.926 -3.518 -0.084 0.00 0.00 +0.006 C ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -2.859 -1.103 -2.249 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 -3.778 -1.061 -1.008 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -4.225 0.381 -0.643 0.00 0.00 +0.088 C ATOM 27 N LIG 1 -5.122 0.934 -1.683 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 -5.994 0.400 -1.660 0.00 0.00 +0.123 HD ATOM 29 C LIG 1 -5.410 2.344 -1.405 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -5.887 2.606 0.004 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.628 1.686 1.036 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -6.059 1.962 2.340 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.718 3.158 2.626 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.955 4.082 1.612 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.541 3.809 0.308 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.945 0.377 0.726 0.00 0.00 +0.056 C ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 O LIG 1 -4.937 -1.896 -1.202 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -4.636 -2.757 -1.539 0.00 0.00 +0.210 HD ENDBRANCH 25 37 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 6