REMARK Name = BDB021046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.632 -4.246 -3.446 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -2.952 -3.528 -2.237 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.001 -4.085 -1.398 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.861 -2.503 -2.279 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -4.122 -1.908 -1.057 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -3.154 -1.861 0.042 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.641 -0.466 0.186 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -3.257 0.615 -0.408 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.538 1.738 -0.110 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.517 1.444 0.665 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.439 0.513 -1.247 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -1.567 0.083 0.860 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -5.118 -0.836 -1.029 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -4.410 -2.148 -3.319 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -0.579 -0.631 1.649 0.00 0.00 +0.046 A ATOM 16 C LIG 1 0.814 -0.493 1.391 0.00 0.00 +0.012 A ATOM 17 C LIG 1 1.740 -1.199 2.193 0.00 0.00 -0.014 A ATOM 18 C LIG 1 3.115 -1.077 1.941 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.557 -0.269 0.898 0.00 0.00 +0.075 A ATOM 20 N LIG 1 2.700 0.417 0.114 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 1.278 -2.017 3.236 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -0.085 -2.145 3.488 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.374 0.296 0.374 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -0.999 -1.456 2.700 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -2.303 -1.603 2.979 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 4.970 -0.106 0.584 0.00 0.00 +0.041 A ATOM 27 C LIG 1 5.632 0.870 -0.219 0.00 0.00 +0.069 A ATOM 28 C LIG 1 5.039 2.016 -0.955 0.00 0.00 +0.068 C ATOM 29 N LIG 1 6.957 0.666 -0.264 0.00 0.00 -0.176 NA ATOM 30 N LIG 1 7.143 -0.429 0.486 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.476 -0.953 0.651 0.00 0.00 +0.172 C ATOM 32 C LIG 1 5.991 -0.930 1.016 0.00 0.00 +0.118 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 33 ATOM 33 C LIG 1 -2.853 3.182 -0.593 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -1.628 4.114 -0.740 0.00 0.00 +0.086 C ATOM 35 C LIG 1 -2.513 5.239 -0.159 0.00 0.00 +0.250 C ATOM 36 F LIG 1 -3.183 5.976 -1.076 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -1.900 6.111 0.671 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -3.347 4.130 0.521 0.00 0.00 +0.086 C ENDBRANCH 9 33 TORSDOF 3