REMARK Name = BDB008333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.965 -0.353 0.360 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.056 0.765 0.653 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.382 0.251 0.742 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.783 -0.451 -0.561 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.209 -1.591 -0.847 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.649 -1.077 -0.887 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.583 -1.060 0.934 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.195 0.193 0.791 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.317 1.291 0.630 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.931 1.137 0.493 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.343 -0.125 0.517 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.195 -1.213 0.748 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.691 0.513 0.944 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.658 -0.584 1.261 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.972 -0.007 1.720 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.842 0.583 3.136 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.652 1.032 0.758 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.676 1.652 -0.193 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.898 2.480 -1.325 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.663 2.635 -1.959 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.508 3.375 -3.137 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.649 3.974 -3.680 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.894 3.832 -3.073 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.732 1.924 -1.231 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.763 1.815 -1.501 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.034 3.083 -1.899 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.323 1.371 -0.129 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.882 -1.487 0.088 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -9.348 -2.902 0.454 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -10.649 -2.891 0.850 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -9.305 -3.691 -0.655 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -5.891 -2.809 2.436 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.326 -2.170 1.236 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.252 -0.928 -0.583 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.521 -2.038 0.343 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.345 -3.091 -0.288 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.850 -2.782 -0.526 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.287 -1.518 0.098 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.576 -1.121 -0.278 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.177 -1.655 -1.462 0.00 0.00 +0.142 A ATOM 41 O LIG 1 6.562 -2.588 -2.271 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.459 -1.289 -1.880 0.00 0.00 +0.061 A ATOM 43 C LIG 1 9.130 -0.365 -1.112 0.00 0.00 +0.045 A ATOM 44 C LIG 1 10.467 0.206 -1.305 0.00 0.00 +0.248 C ATOM 45 N LIG 1 10.656 1.134 -0.290 0.00 0.00 -0.282 N ATOM 46 C LIG 1 9.569 1.109 0.677 0.00 0.00 +0.144 C ATOM 47 O LIG 1 11.238 -0.113 -2.188 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.587 0.181 0.044 0.00 0.00 -0.016 A ATOM 49 C LIG 1 7.316 -0.181 0.466 0.00 0.00 +0.032 A ATOM 50 C LIG 1 4.696 -1.120 1.380 0.00 0.00 +0.121 C ATOM 51 C LIG 1 5.155 -2.699 -2.025 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.233 -1.601 1.560 0.00 0.00 +0.103 C BRANCH 45 53 ATOM 53 C LIG 1 11.943 1.742 0.028 0.00 0.00 +0.163 C ATOM 54 C LIG 1 12.894 0.718 0.665 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.510 -0.228 1.353 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.239 0.974 0.528 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.864 0.306 0.958 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.835 2.040 -0.098 0.00 0.00 +0.219 C ATOM 59 O LIG 1 16.055 2.179 -0.086 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.913 3.065 -0.715 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.606 2.432 -1.164 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8