REMARK Name = BDB039322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.612 -0.447 -0.645 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -5.098 0.753 -1.115 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.663 1.623 -1.748 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.697 0.812 -0.684 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.438 -0.309 0.101 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -2.180 -0.504 0.646 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -1.184 0.454 0.387 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -1.470 1.585 -0.412 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -2.743 1.773 -0.955 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -4.673 -1.136 0.230 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -11.111 -0.165 -0.859 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -9.891 -0.296 -0.847 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -9.139 0.182 0.198 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -9.648 0.669 0.923 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -7.795 -0.005 0.427 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -7.291 0.354 1.491 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -7.031 -0.790 -0.650 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -7.701 -0.621 -2.014 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -9.153 -1.063 -1.919 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 0.165 0.275 0.947 0.00 0.00 +0.055 A ATOM 21 N LIG 1 0.463 0.532 2.293 0.00 0.00 -0.299 N ATOM 22 C LIG 1 1.723 0.344 2.840 0.00 0.00 +0.066 A ATOM 23 C LIG 1 1.606 0.691 4.166 0.00 0.00 +0.138 A ATOM 24 N LIG 1 0.327 1.091 4.456 0.00 0.00 -0.243 NA ATOM 25 C LIG 1 2.762 -0.122 1.992 0.00 0.00 +0.032 A ATOM 26 C LIG 1 2.511 -0.368 0.685 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -0.330 0.993 3.319 0.00 0.00 +0.204 A ATOM 28 C LIG 1 1.158 -0.169 0.146 0.00 0.00 +0.031 A BRANCH 26 29 ATOM 29 C LIG 1 3.553 -0.858 -0.306 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 N LIG 1 4.953 -0.640 0.086 0.00 0.00 -0.297 NA ATOM 31 C LIG 1 5.858 -1.567 -0.623 0.00 0.00 +0.090 C ATOM 32 C LIG 1 7.342 -1.140 -0.549 0.00 0.00 +0.029 C ATOM 33 C LIG 1 7.547 -0.315 0.721 0.00 0.00 +0.014 C ATOM 34 C LIG 1 6.823 1.007 0.451 0.00 0.00 +0.029 C ATOM 35 C LIG 1 7.636 1.770 -0.610 0.00 0.00 +0.164 C ATOM 36 O LIG 1 8.414 0.899 -1.443 0.00 0.00 -0.379 OA ATOM 37 C LIG 1 7.740 -0.311 -1.792 0.00 0.00 +0.164 C ATOM 38 C LIG 1 5.373 0.762 -0.062 0.00 0.00 +0.090 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 7 20 TORSDOF 4