REMARK Name = BDB052759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.884 1.391 0.137 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.044 2.018 1.278 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -1.519 3.454 1.550 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.989 3.459 1.978 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -3.828 2.459 1.307 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.883 1.631 1.907 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -3.271 2.051 0.013 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.442 1.902 0.965 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.114 2.820 0.150 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.471 2.651 -0.141 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.181 1.560 0.364 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.519 0.636 1.169 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.161 0.805 1.464 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.497 1.516 -0.002 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.253 0.390 0.444 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.674 0.514 -0.098 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.428 -0.625 0.338 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.691 -0.604 -0.201 0.00 0.00 +0.157 A ATOM 19 C LIG 1 9.749 -0.014 0.500 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 9.507 0.731 2.041 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 11.042 -0.024 -0.032 0.00 0.00 +0.027 A ATOM 22 C LIG 1 11.297 -0.632 -1.268 0.00 0.00 -0.047 A ATOM 23 C LIG 1 12.691 -0.675 -1.821 0.00 0.00 +0.044 C ATOM 24 C LIG 1 10.245 -1.261 -1.946 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.951 -1.252 -1.415 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.704 -2.067 -2.289 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.209 -0.921 -0.782 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.086 -0.112 0.350 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -2.229 -0.564 1.490 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.035 -0.450 -2.137 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.681 -0.013 -2.646 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.306 -1.256 -3.186 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.745 -2.279 -0.606 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.503 -1.694 -0.220 0.00 0.00 -0.033 A ATOM 35 C LIG 1 -5.118 -1.711 0.001 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -4.231 -2.344 -0.894 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.773 -2.992 -2.013 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.794 -3.820 -3.171 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.155 -2.998 -2.232 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.014 -2.353 -1.342 0.00 0.00 +0.006 A BRANCH 34 41 ATOM 41 C LIG 1 -7.430 -0.999 0.750 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 N LIG 1 -8.109 -1.975 1.598 0.00 0.00 -0.312 NA ATOM 43 H LIG 1 -7.411 -2.517 2.105 0.00 0.00 +0.122 HD BRANCH 42 45 ATOM 44 C LIG 1 -8.357 -0.661 3.703 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -9.043 -1.358 2.537 0.00 0.00 +0.078 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13