REMARK Name = BDB011232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.563 0.494 -0.768 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.670 0.496 0.307 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.585 0.576 -0.223 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.975 0.627 0.293 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.711 0.705 -1.004 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.846 0.790 -2.123 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.098 0.977 -3.301 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.520 0.667 -1.580 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.822 0.619 -1.947 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.128 0.829 -1.065 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.914 0.215 -2.066 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.375 -0.730 -3.108 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.307 0.438 -2.086 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.931 1.205 -1.106 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.165 1.760 -0.093 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.922 2.698 1.136 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.782 1.575 -0.068 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.368 -0.583 1.122 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.282 -1.889 0.606 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.647 -2.990 1.385 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.104 -2.796 2.685 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.553 -4.150 3.645 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.202 -1.511 3.213 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.836 -0.409 2.436 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.851 1.523 -0.690 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.022 0.386 -0.673 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.597 -0.894 -0.638 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.986 -1.070 -0.589 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.799 0.070 -0.582 0.00 0.00 +0.015 A ATOM 30 C LIG 1 5.237 1.353 -0.634 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.533 -2.423 -0.537 0.00 0.00 +0.179 A ATOM 32 N LIG 1 6.833 -2.773 -0.785 0.00 0.00 -0.239 N ATOM 33 H LIG 1 7.621 -2.198 -1.050 0.00 0.00 +0.192 HD ATOM 34 N LIG 1 7.000 -4.093 -0.650 0.00 0.00 -0.046 NA ATOM 35 N LIG 1 5.803 -4.559 -0.332 0.00 0.00 -0.023 NA ATOM 36 N LIG 1 4.884 -3.541 -0.263 0.00 0.00 -0.108 NA ENDBRANCH 28 31 BRANCH 25 38 ATOM 37 C LIG 1 4.025 3.891 -0.953 0.00 0.00 +0.277 C ATOM 38 O LIG 1 3.221 2.740 -0.732 0.00 0.00 -0.494 OA ENDBRANCH 25 38 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.953 0.431 1.740 0.00 0.00 +0.081 C ATOM 40 C LIG 1 1.389 -0.961 2.192 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.904 1.518 2.241 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6