REMARK Name = BDB034798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.106 -2.090 0.245 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -1.755 -2.865 0.113 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.768 -0.864 0.468 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -2.897 -0.572 -0.320 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.532 0.641 -0.135 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -4.664 1.189 -0.763 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -4.880 2.492 -0.250 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -3.898 2.693 0.741 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -3.727 3.889 1.514 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -5.741 3.283 -0.602 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -3.070 1.568 0.799 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -1.967 1.320 1.584 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -1.317 0.092 1.408 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -5.387 0.618 -1.870 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -6.888 0.426 -1.629 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.320 -0.646 -0.609 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -7.017 -0.270 0.842 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -6.749 -2.026 -0.931 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -8.749 -0.767 -0.719 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -9.138 0.092 -0.476 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 26 ATOM 21 C LIG 1 2.568 -2.091 0.953 0.00 0.00 +0.123 A ATOM 22 N LIG 1 2.762 -3.369 1.345 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 1.706 -4.216 1.339 0.00 0.00 +0.134 A ATOM 24 C LIG 1 0.424 -3.850 0.972 0.00 0.00 +0.080 A ATOM 25 CL LIG 1 -0.842 -5.020 1.001 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 0.193 -2.525 0.597 0.00 0.00 +0.055 A ATOM 27 C LIG 1 1.291 -1.654 0.588 0.00 0.00 +0.068 A BRANCH 21 31 ATOM 28 C LIG 1 6.299 -0.080 0.298 0.00 0.00 +0.078 C ATOM 29 C LIG 1 5.885 -0.571 1.698 0.00 0.00 +0.032 C ATOM 30 C LIG 1 4.871 -1.707 1.606 0.00 0.00 +0.107 C ATOM 31 N LIG 1 3.650 -1.220 0.962 0.00 0.00 -0.315 N ATOM 32 C LIG 1 3.782 -0.203 -0.083 0.00 0.00 +0.107 C ATOM 33 C LIG 1 5.167 -0.264 -0.728 0.00 0.00 +0.032 C BRANCH 28 36 ATOM 34 C LIG 1 8.168 0.990 -1.725 0.00 0.00 +0.131 C ATOM 35 N LIG 1 7.487 1.854 -0.772 0.00 0.00 -0.307 N ATOM 36 C LIG 1 6.753 1.384 0.320 0.00 0.00 +0.218 C ATOM 37 O LIG 1 6.441 2.130 1.250 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 7.978 3.222 -0.706 0.00 0.00 +0.131 C ENDBRANCH 28 36 ENDBRANCH 21 31 ENDBRANCH 1 26 TORSDOF 8