REMARK Name = BDB032716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.397 0.820 0.081 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.658 -0.353 0.030 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.870 -1.405 0.600 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.514 -0.097 -0.852 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.551 1.243 -1.231 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.573 1.759 -2.060 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.561 0.898 -2.503 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.532 -0.466 -2.124 0.00 0.00 -0.010 A ATOM 9 C LIG 1 2.525 -0.968 -1.270 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.717 1.919 -0.593 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.840 0.523 4.373 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.131 0.604 3.373 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.826 1.018 3.465 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.488 1.215 4.397 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 5.959 1.313 2.438 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.875 1.845 2.675 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.489 1.065 1.017 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.552 -0.034 1.024 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.667 0.351 1.984 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 0.413 -1.361 -2.593 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 -0.633 -1.294 -1.623 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.715 -2.038 -1.944 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -2.642 -1.919 -0.954 0.00 0.00 -0.278 N ATOM 24 H LIG 1 -2.417 -1.237 -0.241 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -1.843 -2.698 -2.963 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.980 -2.488 -1.048 0.00 0.00 +0.079 C ATOM 27 C LIG 1 -4.595 -2.708 0.336 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -5.037 -1.397 0.984 0.00 0.00 +0.108 C ATOM 29 N LIG 1 -5.939 -0.676 0.074 0.00 0.00 -0.315 N ATOM 30 C LIG 1 -5.328 -0.348 -1.224 0.00 0.00 +0.108 C ATOM 31 C LIG 1 -4.902 -1.635 -1.926 0.00 0.00 +0.041 C BRANCH 29 32 ATOM 32 C LIG 1 -6.493 0.476 0.683 0.00 0.00 +0.121 A ATOM 33 N LIG 1 -5.949 0.975 1.815 0.00 0.00 -0.240 NA ATOM 34 C LIG 1 -6.514 2.072 2.368 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -7.621 2.717 1.849 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -8.186 2.201 0.694 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.620 1.070 0.109 0.00 0.00 +0.043 A ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6