REMARK Name = BDB004323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.378 0.071 0.728 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -2.643 0.614 -0.425 0.00 0.00 +0.106 C ATOM 3 C LIG 1 -2.196 -0.520 -1.351 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -1.360 -1.536 -0.561 0.00 0.00 -0.026 C ATOM 5 C LIG 1 0.095 -1.073 -0.226 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.573 -2.518 -0.548 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.697 -2.641 -1.439 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -2.175 -2.093 0.619 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.662 -0.946 1.505 0.00 0.00 +0.106 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -6.843 1.431 0.455 0.00 0.00 +0.126 A ATOM 11 C LIG 1 -7.638 0.309 0.727 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.986 -0.913 0.970 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -5.594 -1.010 0.960 0.00 0.00 +0.145 A ATOM 14 F LIG 1 -5.075 -2.221 1.207 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -4.773 0.092 0.693 0.00 0.00 +0.069 A ATOM 16 C LIG 1 -5.440 1.308 0.440 0.00 0.00 +0.072 A BRANCH 11 17 ATOM 17 C LIG 1 -9.169 0.327 0.800 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -9.924 0.499 -0.551 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.436 1.936 -0.699 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -11.312 2.295 0.370 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.753 2.147 1.609 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.308 2.930 2.622 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -10.819 2.825 3.918 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -9.790 1.940 4.222 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.250 1.143 3.210 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.723 1.238 1.887 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.230 -0.083 -1.777 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -8.725 0.721 -2.815 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -8.132 0.144 -3.942 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.027 -1.244 -4.045 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.504 -2.056 -3.016 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.107 -1.480 -1.895 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -11.390 3.604 4.883 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.041 3.322 5.747 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 11 17 BRANCH 10 36 ATOM 35 C LIG 1 -6.758 3.714 -0.245 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -7.502 2.612 0.260 0.00 0.00 -0.495 OA ENDBRANCH 10 36 ENDBRANCH 1 15 BRANCH 6 37 ATOM 37 C LIG 1 1.905 -2.708 -1.274 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 3.038 -2.790 -0.337 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.216 -3.420 -0.953 0.00 0.00 +0.085 C ATOM 40 C LIG 1 5.433 -2.503 -1.073 0.00 0.00 +0.030 C ATOM 41 C LIG 1 5.832 -1.914 0.293 0.00 0.00 +0.036 C ATOM 42 C LIG 1 6.773 -0.764 0.082 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.508 0.550 -0.322 0.00 0.00 +0.008 A ATOM 44 C LIG 1 7.580 1.429 -0.511 0.00 0.00 +0.014 A ATOM 45 C LIG 1 8.866 0.947 -0.294 0.00 0.00 +0.045 A ATOM 46 C LIG 1 10.152 1.641 -0.434 0.00 0.00 +0.248 C ATOM 47 O LIG 1 10.280 2.814 -0.727 0.00 0.00 -0.270 OA ATOM 48 N LIG 1 11.141 0.709 -0.159 0.00 0.00 -0.281 N ATOM 49 C LIG 1 10.590 -0.567 0.285 0.00 0.00 +0.148 C ATOM 50 C LIG 1 9.133 -0.357 0.114 0.00 0.00 +0.024 A ATOM 51 C LIG 1 8.077 -1.205 0.301 0.00 0.00 +0.130 A ATOM 52 O LIG 1 8.169 -2.514 0.675 0.00 0.00 -0.490 OA ATOM 53 C LIG 1 6.811 -2.837 1.062 0.00 0.00 +0.240 C ATOM 54 C LIG 1 4.602 -1.591 1.160 0.00 0.00 +0.030 C ATOM 55 C LIG 1 3.324 -1.514 0.327 0.00 0.00 +0.085 C BRANCH 48 56 ATOM 56 C LIG 1 12.553 1.025 0.002 0.00 0.00 +0.163 C ATOM 57 C LIG 1 12.804 1.811 1.301 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.128 1.681 2.321 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 13.925 2.612 1.312 0.00 0.00 -0.255 N ATOM 60 H LIG 1 14.111 3.102 2.176 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 14.885 2.724 0.337 0.00 0.00 +0.219 C ATOM 62 O LIG 1 15.925 3.342 0.544 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 14.640 1.966 -0.947 0.00 0.00 +0.098 C ATOM 64 C LIG 1 13.152 1.765 -1.192 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 8