REMARK Name = BDB016846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.643 -0.934 0.690 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -2.014 0.083 -0.035 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.689 -0.224 -0.006 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.600 0.319 -0.476 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.521 -0.754 0.028 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.828 -1.760 0.770 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.257 -2.753 1.336 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.559 -1.370 0.705 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.753 -1.808 1.161 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.920 -0.773 -0.271 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.777 -1.705 0.337 0.00 0.00 +0.053 A ATOM 12 C LIG 1 5.140 -1.673 0.007 0.00 0.00 +0.091 A ATOM 13 C LIG 1 5.684 -0.767 -0.891 0.00 0.00 +0.116 A ATOM 14 N LIG 1 7.032 -0.989 -1.006 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.353 -2.003 -0.214 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 4.853 0.176 -1.516 0.00 0.00 -0.019 A ATOM 17 C LIG 1 5.358 1.188 -2.501 0.00 0.00 +0.046 C ATOM 18 N LIG 1 6.226 -2.409 0.398 0.00 0.00 -0.247 N ATOM 19 C LIG 1 6.272 -3.514 1.319 0.00 0.00 +0.175 C ATOM 20 C LIG 1 3.476 0.143 -1.186 0.00 0.00 +0.029 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 0.889 1.696 0.104 0.00 0.00 -0.021 A ATOM 22 C LIG 1 1.130 1.886 1.477 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.373 3.163 1.990 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.376 4.263 1.137 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.670 5.835 1.769 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.137 4.098 -0.225 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.894 2.822 -0.739 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 29 ATOM 28 C LIG 1 -4.975 -1.611 0.068 0.00 0.00 +0.225 A ATOM 29 C LIG 1 -4.072 -1.036 0.965 0.00 0.00 +0.079 A ATOM 30 C LIG 1 -4.570 -0.618 2.203 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -5.928 -0.741 2.481 0.00 0.00 +0.021 A ATOM 32 C LIG 1 -6.748 -1.289 1.509 0.00 0.00 +0.114 A ATOM 33 N LIG 1 -6.306 -1.720 0.309 0.00 0.00 -0.221 NA BRANCH 28 35 ATOM 34 C LIG 1 -5.432 -2.794 -1.902 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -4.484 -2.046 -1.149 0.00 0.00 -0.479 OA ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -2.580 1.286 -0.635 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -3.072 2.284 0.413 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -3.632 1.025 -1.710 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5