REMARK Name = BDB013598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.862 -1.821 1.057 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.827 -1.710 -0.064 0.00 0.00 -0.039 A ATOM 3 C LIG 1 0.305 -0.900 0.115 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.294 -0.772 -0.881 0.00 0.00 -0.028 A ATOM 5 C LIG 1 1.137 -1.472 -2.094 0.00 0.00 -0.046 A ATOM 6 C LIG 1 2.130 -1.371 -3.218 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.009 -2.291 -2.266 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.956 -2.414 -1.265 0.00 0.00 +0.004 A BRANCH 4 9 ATOM 9 C LIG 1 2.482 0.126 -0.587 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 N LIG 1 3.295 -0.391 0.528 0.00 0.00 -0.169 NA ATOM 11 S LIG 1 3.523 0.581 1.884 0.00 0.00 +0.065 S ATOM 12 O LIG 1 4.112 -0.217 2.937 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 2.285 1.300 2.112 0.00 0.00 -0.153 OA ATOM 14 C LIG 1 4.731 1.741 1.336 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.981 1.300 0.916 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.966 2.234 0.587 0.00 0.00 +0.047 A ATOM 17 C LIG 1 6.680 3.600 0.623 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.415 4.038 1.010 0.00 0.00 +0.002 A ATOM 19 O LIG 1 6.343 -0.014 0.859 0.00 0.00 -0.486 OA ATOM 20 C LIG 1 5.722 -0.781 -0.188 0.00 0.00 +0.186 C ATOM 21 C LIG 1 5.784 -0.124 -1.569 0.00 0.00 +0.053 C ATOM 22 C LIG 1 4.438 3.111 1.375 0.00 0.00 +0.032 A ATOM 23 C LIG 1 4.352 -1.371 0.198 0.00 0.00 +0.154 C ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 28 ATOM 24 C LIG 1 -4.913 0.169 -0.124 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.844 -0.829 -0.411 0.00 0.00 +0.071 A ATOM 26 C LIG 1 -5.492 -2.172 -0.225 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.219 -2.512 0.249 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.275 -1.518 0.552 0.00 0.00 -0.039 A ATOM 29 C LIG 1 -3.637 -0.173 0.349 0.00 0.00 +0.018 A BRANCH 24 32 ATOM 30 N LIG 1 -5.083 2.425 0.690 0.00 0.00 -0.312 N ATOM 31 H LIG 1 -4.896 2.030 1.603 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -5.206 1.589 -0.397 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -5.500 1.940 -1.531 0.00 0.00 -0.270 OA BRANCH 30 35 ATOM 34 C LIG 1 -4.133 4.608 0.110 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -5.351 3.842 0.592 0.00 0.00 +0.101 C ENDBRANCH 30 35 ENDBRANCH 24 32 BRANCH 25 36 ATOM 36 C LIG 1 -7.217 -0.486 -0.825 0.00 0.00 +0.338 C ATOM 37 O LIG 1 -7.914 0.396 -0.366 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.658 -1.312 -1.792 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -8.541 -0.948 -2.015 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 25 36 ENDBRANCH 1 28 BRANCH 1 40 ATOM 40 C LIG 1 -1.658 -3.159 1.794 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -2.405 -3.215 3.104 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -3.081 -2.317 3.580 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.243 -4.403 3.735 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.650 -5.024 3.271 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 11