REMARK Name = BDB013543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.856 -2.799 -3.261 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.102 -2.382 -2.180 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.335 -2.002 -0.896 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.620 -1.608 0.067 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.994 -1.595 -0.210 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.404 -1.980 -1.496 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.474 -2.360 -2.465 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.804 -2.008 -0.501 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 2.596 -0.929 -1.130 0.00 0.00 -0.177 NA ATOM 10 S LIG 1 4.048 -1.282 -1.875 0.00 0.00 +0.032 S ATOM 11 O LIG 1 4.029 -2.672 -2.276 0.00 0.00 -0.158 OA ATOM 12 O LIG 1 4.298 -0.242 -2.851 0.00 0.00 -0.158 OA ATOM 13 C LIG 1 5.271 -1.112 -0.580 0.00 0.00 +0.185 C ATOM 14 C LIG 1 4.722 -1.096 0.833 0.00 0.00 +0.028 C ATOM 15 C LIG 1 3.942 0.154 1.315 0.00 0.00 -0.005 C ATOM 16 C LIG 1 3.278 1.089 0.272 0.00 0.00 +0.008 C ATOM 17 C LIG 1 4.253 2.062 -0.421 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.147 2.803 0.571 0.00 0.00 +0.000 C ATOM 19 C LIG 1 5.832 1.858 1.549 0.00 0.00 +0.000 C ATOM 20 C LIG 1 4.810 0.994 2.279 0.00 0.00 +0.004 C ATOM 21 C LIG 1 2.288 0.446 -0.716 0.00 0.00 +0.113 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 22 ATOM 22 C LIG 1 -3.064 -1.183 0.804 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -3.803 0.097 0.371 0.00 0.00 -0.034 A ATOM 24 C LIG 1 -5.224 0.141 0.276 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -6.084 -1.057 0.562 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -5.809 1.367 -0.115 0.00 0.00 +0.116 A ATOM 27 N LIG 1 -7.131 1.697 -0.286 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -7.199 2.967 -0.659 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -5.939 3.433 -0.731 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -5.716 4.798 -1.128 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -5.020 2.477 -0.390 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -3.630 2.463 -0.298 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -3.043 1.255 0.090 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 -2.627 -1.000 2.269 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -2.223 -2.300 2.914 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.063 -2.618 3.132 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.265 -3.085 3.261 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.146 -2.706 3.079 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 5 22 TORSDOF 7