REMARK Name = BDB042062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.041 -0.365 1.677 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.251 -0.517 1.190 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.819 0.169 0.027 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.311 0.510 0.229 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.105 -0.566 0.828 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.395 -1.832 1.008 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.039 -1.634 1.715 0.00 0.00 +0.123 C ATOM 8 O LIG 1 1.576 -1.173 2.432 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 9 N LIG 1 5.083 -0.095 -0.152 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.128 1.287 -0.167 0.00 0.00 +0.248 C ATOM 11 O LIG 1 6.032 2.011 -0.532 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.853 1.758 0.383 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.102 0.643 0.747 0.00 0.00 -0.006 A ATOM 14 C LIG 1 1.834 0.813 1.275 0.00 0.00 +0.042 A ATOM 15 C LIG 1 1.361 2.118 1.490 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.140 3.232 1.123 0.00 0.00 +0.001 A ATOM 17 C LIG 1 3.403 3.055 0.553 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.880 -0.603 0.495 0.00 0.00 +0.145 C BRANCH 9 25 ATOM 19 O LIG 1 9.772 0.712 -1.772 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 8.701 0.213 -1.433 0.00 0.00 +0.219 C ATOM 21 N LIG 1 8.520 -0.250 -0.156 0.00 0.00 -0.255 N ATOM 22 H LIG 1 9.289 -0.083 0.477 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 7.380 -0.759 0.414 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.326 -0.970 1.625 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 6.183 -0.984 -0.511 0.00 0.00 +0.163 C ATOM 26 C LIG 1 6.559 -0.989 -1.990 0.00 0.00 +0.041 C ATOM 27 C LIG 1 7.534 0.105 -2.384 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 14 BRANCH 5 28 ATOM 28 C LIG 1 -4.525 -0.670 0.457 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -4.860 -1.463 -0.816 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -4.047 -1.480 -1.963 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.422 -2.204 -3.098 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -5.616 -2.912 -3.100 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -5.972 -3.603 -4.190 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.447 -2.908 -1.989 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -6.072 -2.186 -0.855 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.254 0.676 0.578 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.656 1.429 -0.540 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -6.300 2.659 -0.378 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -6.537 3.147 0.900 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -7.151 4.328 1.052 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -6.142 2.432 2.022 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.500 1.203 1.863 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5