REMARK Name = BDB064353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.048 1.355 0.647 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.522 1.347 -0.758 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.211 0.138 -1.352 0.00 0.00 +0.060 C ATOM 4 C LIG 1 -1.649 0.332 -0.759 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.451 -0.932 -0.900 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -3.341 -0.794 -1.969 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -4.119 -1.855 -2.399 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -4.041 -3.063 -1.702 0.00 0.00 +0.022 A ATOM 9 C LIG 1 -3.171 -3.192 -0.610 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 -3.084 -4.692 0.232 0.00 0.00 -0.084 Cl ATOM 11 N LIG 1 -3.295 0.479 -2.596 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -2.803 0.378 -3.484 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.360 -2.131 -0.205 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -2.529 1.286 -1.618 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.355 0.829 0.707 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.046 -0.067 -2.864 0.00 0.00 -0.022 A ATOM 17 C LIG 1 0.092 -1.355 -3.443 0.00 0.00 +0.063 A ATOM 18 CL LIG 1 0.172 -2.778 -2.447 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 0.203 -1.502 -4.840 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.351 -3.045 -5.614 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.201 -0.381 -5.671 0.00 0.00 +0.021 A ATOM 22 C LIG 1 0.102 0.888 -5.119 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.015 1.042 -3.736 0.00 0.00 +0.005 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 2.050 1.145 -0.833 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.527 0.295 0.142 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.853 0.032 0.861 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 2.707 1.684 -1.720 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.835 -0.179 0.348 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.050 -0.982 1.489 0.00 0.00 +0.142 A ATOM 30 C LIG 1 5.326 -1.488 1.751 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.388 -1.204 0.882 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.170 -0.412 -0.250 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.896 0.098 -0.515 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 2.941 -1.200 2.274 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 3.103 -2.045 3.407 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.723 -1.765 1.203 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.989 -2.453 2.171 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.661 -1.436 0.298 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.475 -1.869 0.630 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 41 ATOM 40 C LIG 1 0.735 2.231 2.843 0.00 0.00 +0.020 C ATOM 41 C LIG 1 0.429 2.558 1.384 0.00 0.00 +0.082 C ENDBRANCH 1 41 BRANCH 15 42 ATOM 42 C LIG 1 -2.394 1.758 1.414 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.686 1.170 2.072 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.366 -0.041 2.964 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.282 2.278 2.978 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.780 0.789 1.070 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9