REMARK Name = BDB013485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.670 -1.086 0.528 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.506 -2.617 0.629 0.00 0.00 -0.034 A ATOM 3 C LIG 1 1.570 -3.506 -0.484 0.00 0.00 -0.017 A ATOM 4 C LIG 1 1.753 -3.045 -1.902 0.00 0.00 +0.046 C ATOM 5 C LIG 1 1.396 -4.886 -0.219 0.00 0.00 +0.116 A ATOM 6 N LIG 1 1.400 -5.955 -1.083 0.00 0.00 -0.129 NA ATOM 7 N LIG 1 1.194 -7.061 -0.380 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 1.046 -6.697 0.905 0.00 0.00 -0.247 N ATOM 9 C LIG 1 0.789 -7.704 1.900 0.00 0.00 +0.175 C ATOM 10 C LIG 1 1.179 -5.345 1.073 0.00 0.00 +0.089 A ATOM 11 C LIG 1 1.128 -4.503 2.180 0.00 0.00 +0.030 A ATOM 12 C LIG 1 1.298 -3.139 1.928 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 13 C LIG 1 -2.262 1.393 -3.064 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -1.274 0.755 -2.128 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -1.678 0.031 -0.991 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -0.694 -0.549 -0.166 0.00 0.00 +0.009 A ATOM 17 C LIG 1 0.681 -0.426 -0.434 0.00 0.00 -0.039 A ATOM 18 C LIG 1 1.060 0.309 -1.562 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.098 0.889 -2.394 0.00 0.00 +0.004 A BRANCH 15 20 ATOM 20 C LIG 1 -3.135 -0.182 -0.615 0.00 0.00 +0.144 C BRANCH 20 21 ATOM 21 N LIG 1 -3.437 0.277 0.763 0.00 0.00 -0.171 NA ATOM 22 S LIG 1 -4.608 -0.602 1.601 0.00 0.00 +0.063 S ATOM 23 O LIG 1 -4.767 -0.010 2.915 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -4.249 -2.002 1.474 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 -6.153 -0.377 0.735 0.00 0.00 +0.126 A ATOM 26 C LIG 1 -6.471 0.749 -0.055 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -7.715 0.685 -0.727 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -8.590 -0.402 -0.616 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -8.252 -1.486 0.175 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -5.651 1.867 -0.223 0.00 0.00 -0.330 N ATOM 31 C LIG 1 -5.927 2.867 -1.252 0.00 0.00 +0.129 C ATOM 32 C LIG 1 -4.885 2.344 0.939 0.00 0.00 +0.122 C ATOM 33 C LIG 1 -7.037 -1.475 0.846 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -3.469 1.753 0.934 0.00 0.00 +0.128 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 3.160 -0.734 0.372 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.427 0.704 0.743 0.00 0.00 +0.308 C ATOM 37 O LIG 1 2.980 1.267 1.733 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 4.268 1.270 -0.168 0.00 0.00 -0.461 OA BRANCH 38 39 ATOM 39 C LIG 1 4.636 2.645 0.074 0.00 0.00 +0.179 C ATOM 40 C LIG 1 5.131 3.239 -1.250 0.00 0.00 +0.060 C ATOM 41 C LIG 1 6.646 3.091 -1.390 0.00 0.00 +0.087 C ATOM 42 N LIG 1 7.402 3.732 -0.305 0.00 0.00 -0.305 NA ATOM 43 C LIG 1 7.990 5.004 -0.715 0.00 0.00 +0.104 C ATOM 44 C LIG 1 6.647 3.882 0.947 0.00 0.00 +0.087 C ATOM 45 C LIG 1 5.704 2.707 1.173 0.00 0.00 +0.060 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8