REMARK Name = BDB038627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.562 -1.497 0.068 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -3.204 -1.622 0.391 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.227 -1.356 -0.561 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.570 -1.032 -1.821 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.871 -0.940 -2.179 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.882 -1.163 -1.250 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.861 -1.388 -0.211 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.193 -1.139 -1.089 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.220 -0.893 -2.281 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.426 -1.222 -0.295 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.085 -1.503 1.023 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.067 -1.628 1.988 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.401 -1.469 1.595 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.749 -1.187 0.252 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.736 -1.056 -0.709 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.396 -1.615 1.147 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.200 -1.016 -0.135 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.761 0.183 0.479 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 5.170 0.989 0.280 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.152 0.430 0.097 0.00 0.00 +0.090 C BRANCH 20 21 ATOM 21 C LIG 1 7.323 1.605 -0.898 0.00 0.00 +0.006 C ATOM 22 C LIG 1 6.996 3.017 -0.308 0.00 0.00 +0.010 C ATOM 23 C LIG 1 8.474 3.144 0.104 0.00 0.00 +0.001 C ATOM 24 C LIG 1 8.815 2.078 -0.954 0.00 0.00 +0.010 C BRANCH 21 25 ATOM 25 C LIG 1 6.689 1.296 -2.258 0.00 0.00 +0.164 C BRANCH 25 26 ATOM 26 O LIG 1 6.927 2.340 -3.199 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 7.809 2.198 -3.582 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -5.615 -1.000 2.330 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.616 -1.685 1.089 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -6.664 -2.593 0.836 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -7.670 -2.825 1.779 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -7.650 -2.159 3.004 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -6.622 -1.254 3.279 0.00 0.00 +0.031 A BRANCH 28 36 ATOM 34 C LIG 1 -5.132 1.863 1.132 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -4.357 1.192 2.140 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -4.569 -0.045 2.697 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -3.636 -0.251 3.609 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -2.793 0.834 3.622 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.240 1.692 2.737 0.00 0.00 +0.225 A ENDBRANCH 28 36 BRANCH 32 40 ATOM 40 C LIG 1 -8.677 -2.401 3.974 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.516 -2.592 4.752 0.00 0.00 -0.191 NA ENDBRANCH 32 40 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 C LIG 1 -4.202 -0.586 -3.610 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -3.408 0.484 -4.324 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.831 0.750 -3.935 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 11