REMARK Name = BDB039638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.849 -1.914 -0.667 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.856 -0.959 -1.222 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.582 -1.536 -1.228 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.055 -2.109 0.055 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.050 -2.796 0.771 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.262 -3.151 -0.119 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.652 -0.431 0.294 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.922 0.245 -0.622 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.699 -0.271 -0.903 0.00 0.00 +0.235 A ATOM 10 F LIG 1 3.013 0.420 -1.831 0.00 0.00 -0.182 F ATOM 11 C LIG 1 3.116 -1.431 -0.330 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.945 -2.074 0.605 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.213 -1.580 0.927 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 7.724 -0.370 1.463 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 7.001 0.136 0.614 0.00 0.00 +0.263 C ATOM 16 N LIG 1 7.335 1.253 -0.122 0.00 0.00 -0.305 N ATOM 17 H LIG 1 6.632 1.588 -0.780 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.560 2.004 0.106 0.00 0.00 +0.176 C BRANCH 18 19 ATOM 19 C LIG 1 8.464 3.026 1.239 0.00 0.00 +0.358 C ATOM 20 F LIG 1 9.512 3.889 1.156 0.00 0.00 -0.208 F ATOM 21 F LIG 1 8.556 2.426 2.451 0.00 0.00 -0.208 F ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 -1.674 -1.099 0.932 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 -3.017 -0.620 0.435 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.279 0.743 0.295 0.00 0.00 +0.149 A ATOM 25 F LIG 1 -2.313 1.638 0.565 0.00 0.00 -0.203 F ATOM 26 C LIG 1 -4.530 1.206 -0.135 0.00 0.00 +0.073 A ATOM 27 N LIG 1 -4.719 2.579 -0.294 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.933 3.201 -0.140 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -5.885 3.179 -0.668 0.00 0.00 +0.259 C ATOM 30 C LIG 1 -7.131 2.316 -0.793 0.00 0.00 +0.269 C ATOM 31 C LIG 1 -6.888 0.802 -0.929 0.00 0.00 +0.096 C ATOM 32 C LIG 1 -8.037 0.292 -0.122 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -8.573 1.304 0.551 0.00 0.00 +0.184 C ATOM 34 O LIG 1 -7.997 2.536 0.346 0.00 0.00 -0.486 OA ATOM 35 O LIG 1 -5.909 4.398 -0.852 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 -5.555 0.307 -0.427 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -5.292 -1.068 -0.302 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.043 -1.525 0.133 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 6