REMARK Name = BDB064632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.902 0.137 2.424 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.375 -0.252 2.068 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.637 -0.101 1.098 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.495 -0.345 3.386 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.036 0.969 1.294 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.895 1.520 1.824 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.490 1.246 1.524 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.790 2.572 1.815 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -1.577 3.116 3.004 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.010 2.674 2.705 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -5.137 1.466 1.583 0.00 0.00 -0.274 OA BRANCH 5 15 ATOM 12 C LIG 1 -4.106 1.437 -3.177 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -3.710 1.144 -1.751 0.00 0.00 +0.213 C ATOM 14 N LIG 1 -4.419 0.140 -1.095 0.00 0.00 -0.290 N ATOM 15 C LIG 1 -4.025 -0.215 0.284 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -2.915 -1.264 0.257 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -3.370 -2.492 -0.553 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.915 -2.104 -1.934 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -4.970 -0.997 -1.835 0.00 0.00 +0.108 C ATOM 20 O LIG 1 -2.808 1.792 -1.222 0.00 0.00 -0.276 OA ENDBRANCH 5 15 BRANCH 9 21 ATOM 21 O LIG 1 -1.430 4.524 3.096 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 -1.819 4.922 2.297 0.00 0.00 +0.210 HD ENDBRANCH 9 21 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 0.984 -1.429 2.684 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C LIG 1 0.565 -2.680 1.888 0.00 0.00 +0.231 C ATOM 25 O LIG 1 0.133 -2.649 0.738 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 0.743 -3.879 2.523 0.00 0.00 -0.328 N ATOM 27 H LIG 1 0.360 -4.681 2.036 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 0.727 -3.924 3.534 0.00 0.00 +0.145 HD ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 2.514 -1.313 2.793 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 3.219 -0.927 1.511 0.00 0.00 -0.045 A ATOM 31 C LIG 1 3.538 0.412 1.256 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.165 0.778 0.061 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.489 -0.180 -0.910 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.168 -1.520 -0.644 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.541 -1.891 0.550 0.00 0.00 +0.004 A BRANCH 33 36 ATOM 36 C LIG 1 5.146 0.207 -2.170 0.00 0.00 -0.018 A ATOM 37 C LIG 1 6.341 -0.407 -2.582 0.00 0.00 +0.008 A ATOM 38 C LIG 1 6.966 -0.040 -3.777 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.405 0.949 -4.581 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.221 1.570 -4.192 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.598 1.202 -2.996 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 2 23 TORSDOF 8