REMARK Name = BDB048542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.300 0.333 0.148 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.731 1.567 0.689 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.771 2.474 1.147 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.591 2.167 1.065 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.030 0.946 0.527 0.00 0.00 -0.016 A ATOM 6 C LIG 1 0.062 0.033 0.072 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.128 1.822 0.752 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.623 1.831 2.149 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.160 2.025 2.164 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.658 3.203 1.415 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.376 4.449 2.124 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.067 3.202 0.056 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.528 3.035 0.004 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.466 0.632 0.441 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.051 0.235 -0.770 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.419 -0.060 -0.859 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.237 0.030 0.265 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.663 0.420 1.481 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.298 0.718 1.567 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.618 -0.253 0.268 0.00 0.00 -0.284 N ATOM 21 H LIG 1 7.076 -0.163 1.165 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.409 -0.628 -0.806 0.00 0.00 +0.237 C ATOM 23 O LIG 1 7.025 -0.761 -1.968 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C LIG 1 8.909 -0.883 -0.434 0.00 0.00 +0.088 C ATOM 25 C LIG 1 9.029 -2.024 0.579 0.00 0.00 +0.037 C ATOM 26 C LIG 1 9.556 0.398 0.101 0.00 0.00 +0.037 C BRANCH 24 27 ATOM 27 N LIG 1 9.645 -1.285 -1.659 0.00 0.00 -0.318 NA ATOM 28 H LIG 1 9.484 -0.561 -2.366 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 9.164 -2.097 -2.056 0.00 0.00 +0.119 HD ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -2.224 -1.778 -0.848 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -2.328 -0.528 -0.289 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.248 -0.122 -0.131 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.192 -2.385 -1.113 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -7.033 -3.255 0.022 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -5.816 -3.103 -0.848 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.632 -2.497 -0.387 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.561 -1.936 1.254 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.516 -2.401 -1.237 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -3.573 -2.932 -2.538 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -4.749 -3.496 -3.026 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -5.842 -3.606 -2.156 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -6.957 -4.206 -2.608 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -4.760 -4.128 -4.278 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -4.121 -3.738 -4.964 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -5.697 -4.284 -4.643 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 8