REMARK Name = BDB056443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 -0.438 -0.615 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.597 0.521 -1.137 0.00 0.00 -0.285 N ATOM 3 C LIG 1 0.745 0.053 -1.551 0.00 0.00 +0.179 C ATOM 4 C LIG 1 1.363 0.900 -2.680 0.00 0.00 +0.137 C ATOM 5 N LIG 1 1.185 2.341 -2.505 0.00 0.00 -0.323 N ATOM 6 C LIG 1 -0.156 2.821 -2.087 0.00 0.00 +0.095 C ATOM 7 C LIG 1 0.030 4.293 -1.652 0.00 0.00 +0.061 C ATOM 8 C LIG 1 1.478 4.284 -1.278 0.00 0.00 -0.025 A ATOM 9 C LIG 1 2.186 5.239 -0.567 0.00 0.00 +0.005 A ATOM 10 C LIG 1 3.551 5.034 -0.374 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.179 3.899 -0.906 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.448 2.951 -1.631 0.00 0.00 +0.023 A ATOM 13 C LIG 1 2.089 3.138 -1.803 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -0.721 1.972 -0.919 0.00 0.00 +0.131 C ATOM 15 O LIG 1 -1.196 -1.647 -0.713 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 1.686 -0.066 -0.328 0.00 0.00 +0.236 C ATOM 17 N LIG 1 2.842 -0.791 -0.557 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.922 -1.337 -1.405 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 1.430 0.415 0.775 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 3.754 -1.114 0.534 0.00 0.00 +0.110 C ATOM 21 C LIG 1 4.590 -2.312 0.160 0.00 0.00 +0.014 A ATOM 22 C LIG 1 5.946 -2.174 -0.152 0.00 0.00 +0.125 A ATOM 23 C LIG 1 6.712 -3.294 -0.477 0.00 0.00 +0.046 A ATOM 24 C LIG 1 6.126 -4.559 -0.517 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.772 -4.707 -0.222 0.00 0.00 +0.001 A ATOM 26 O LIG 1 6.614 -0.980 -0.130 0.00 0.00 -0.492 OA ATOM 27 C LIG 1 5.772 0.176 -0.128 0.00 0.00 +0.231 C ATOM 28 C LIG 1 4.007 -3.590 0.116 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.654 0.068 0.894 0.00 0.00 +0.068 C ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 1 30 ATOM 30 C LIG 1 -2.729 0.008 0.145 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -2.405 0.426 1.599 0.00 0.00 +0.018 C ATOM 32 C LIG 1 -3.640 1.050 2.275 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -3.334 1.509 3.699 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -2.761 0.377 4.545 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -1.539 -0.253 3.885 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.845 -0.720 2.463 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 38 ATOM 37 C LIG 1 -4.628 -1.171 -0.910 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -3.672 -1.113 0.093 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -3.271 -2.004 0.364 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -4.862 -0.220 -1.650 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -5.335 -2.545 -0.995 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -4.497 -3.470 -1.875 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -7.603 -1.726 -0.659 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -6.700 -2.444 -1.550 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -7.069 -3.379 -1.716 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 7