REMARK Name = BDB052785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 -2.280 1.475 0.00 0.00 +0.125 C ATOM 2 C LIG 1 -0.833 -0.846 2.029 0.00 0.00 +0.104 C ATOM 3 C LIG 1 -0.336 -0.979 3.498 0.00 0.00 +0.055 C ATOM 4 C LIG 1 0.608 -2.166 3.666 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -0.049 -3.451 3.423 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 0.626 -4.108 3.030 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.236 -3.353 2.563 0.00 0.00 +0.096 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.141 0.039 1.219 0.00 0.00 -0.015 A ATOM 9 C LIG 1 0.794 -0.370 0.047 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.661 0.486 -0.653 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.892 1.782 -0.204 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.255 2.210 0.957 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.387 1.359 1.649 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 2.708 2.709 -0.785 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 3.176 2.468 -2.117 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 4.517 1.733 -2.120 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.541 2.635 -1.664 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 6.786 2.181 -2.026 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.357 2.594 -3.237 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.514 3.647 -4.321 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.634 2.157 -3.601 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.361 1.307 -2.758 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.742 0.857 -3.131 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.805 0.931 -1.528 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.527 1.367 -1.162 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 6.909 0.879 0.376 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 -3.469 -2.670 0.585 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.120 -2.405 0.339 0.00 0.00 +0.223 C ATOM 29 O LIG 1 -1.673 -2.318 -0.815 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.350 -3.238 -0.439 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.889 -4.067 -1.607 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.451 -2.689 -1.836 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -4.186 -2.266 1.816 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -5.705 1.033 0.600 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.894 -0.102 0.721 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -5.196 -1.151 1.609 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -6.373 -1.050 2.360 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -6.837 -2.258 3.507 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -7.219 0.057 2.213 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.884 1.097 1.344 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -5.270 2.173 -0.293 0.00 0.00 +0.063 C BRANCH 41 42 ATOM 42 C LIG 1 -4.013 2.887 0.231 0.00 0.00 +0.164 C BRANCH 42 44 ATOM 43 C LIG 1 -2.262 2.134 -1.195 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -2.822 2.096 0.113 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 45 ATOM 45 O LIG 1 -2.070 -0.122 2.111 0.00 0.00 -0.383 OA ATOM 46 H LIG 1 -2.091 0.570 1.416 0.00 0.00 +0.211 HD ENDBRANCH 2 45 TORSDOF 14