REMARK Name = BDB011294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.433 -0.819 -0.601 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.383 0.082 -0.831 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.760 -0.515 -0.384 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.213 -0.204 -0.315 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.704 -1.492 0.259 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.681 -2.444 0.453 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.773 -3.607 0.807 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.474 -1.777 0.056 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.897 -1.984 -0.054 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.080 -1.753 0.502 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -4.537 -2.422 1.659 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -5.908 -2.692 1.818 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -6.830 -2.283 0.855 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -6.386 -1.589 -0.264 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -7.519 -1.062 -1.447 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -5.028 -1.319 -0.440 0.00 0.00 +0.044 A BRANCH 11 17 ATOM 17 C LIG 1 -3.683 -2.707 2.781 0.00 0.00 +0.101 C ATOM 18 N LIG 1 -3.042 -2.883 3.734 0.00 0.00 -0.191 NA ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.575 0.966 0.582 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.134 1.036 1.917 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.501 2.107 2.736 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.316 3.116 2.231 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.767 4.435 3.238 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.771 3.062 0.916 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.406 1.990 0.096 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 26 C LIG 1 5.052 0.020 -0.064 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.695 -0.226 0.165 0.00 0.00 +0.026 A ATOM 28 C LIG 1 2.844 -0.554 -0.902 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.357 -0.643 -2.213 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.711 -0.375 -2.437 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.552 -0.042 -1.369 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 6.574 0.090 3.398 0.00 0.00 +0.128 C ATOM 33 N LIG 1 5.670 -0.104 2.292 0.00 0.00 -0.314 N ATOM 34 H LIG 1 4.986 -0.844 2.371 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.987 0.378 1.038 0.00 0.00 +0.244 C ATOM 36 O LIG 1 6.990 1.040 0.798 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.459 -0.962 -3.200 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.987 -1.297 -4.477 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.535 1.400 -1.450 0.00 0.00 +0.081 C ATOM 40 C LIG 1 -0.479 1.674 -2.561 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.568 2.521 -0.414 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7