REMARK Name = BDB045242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.964 -0.711 -1.064 0.00 0.00 +0.040 C ATOM 2 C LIG 1 2.383 -1.158 -0.707 0.00 0.00 +0.096 C ATOM 3 C LIG 1 2.172 -2.159 0.443 0.00 0.00 +0.101 C ATOM 4 N LIG 1 0.759 -2.577 0.425 0.00 0.00 -0.314 NA ATOM 5 H LIG 1 0.288 -2.182 1.248 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 0.155 -1.968 -0.763 0.00 0.00 +0.087 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.007 -1.834 -1.856 0.00 0.00 -0.185 NA ATOM 8 H LIG 1 2.604 -2.704 -2.203 0.00 0.00 +0.148 HD BRANCH 7 9 ATOM 9 S LIG 1 3.888 -0.950 -2.967 0.00 0.00 +0.059 S ATOM 10 O LIG 1 3.302 0.369 -3.056 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 4.055 -1.794 -4.129 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 5.462 -0.823 -2.156 0.00 0.00 +0.105 A ATOM 13 C LIG 1 6.332 -1.918 -2.179 0.00 0.00 +0.032 A ATOM 14 C LIG 1 7.572 -1.822 -1.548 0.00 0.00 +0.048 A ATOM 15 C LIG 1 7.931 -0.642 -0.893 0.00 0.00 +0.129 A ATOM 16 C LIG 1 7.074 0.464 -0.903 0.00 0.00 +0.048 A ATOM 17 C LIG 1 5.833 0.374 -1.534 0.00 0.00 +0.032 A BRANCH 15 18 ATOM 18 O LIG 1 9.181 -0.602 -0.316 0.00 0.00 -0.456 OA BRANCH 18 19 ATOM 19 C LIG 1 9.263 -0.111 0.969 0.00 0.00 +0.128 A ATOM 20 C LIG 1 8.421 -0.545 1.996 0.00 0.00 +0.046 A ATOM 21 C LIG 1 8.581 -0.035 3.286 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.590 0.894 3.549 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.444 1.309 2.526 0.00 0.00 +0.004 A ATOM 24 C LIG 1 10.286 0.800 1.236 0.00 0.00 +0.046 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 C LIG 1 0.582 0.514 -0.215 0.00 0.00 +0.114 C BRANCH 25 27 ATOM 26 C LIG 1 -1.675 0.567 0.681 0.00 0.00 +0.247 C ATOM 27 N LIG 1 -0.818 0.929 -0.364 0.00 0.00 -0.295 N ATOM 28 O LIG 1 -1.316 -0.125 1.635 0.00 0.00 -0.270 OA BRANCH 26 33 ATOM 29 C LIG 1 -5.412 0.449 0.354 0.00 0.00 +0.163 A ATOM 30 C LIG 1 -5.768 1.718 0.858 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -4.770 2.597 1.301 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.426 2.225 1.235 0.00 0.00 +0.017 A ATOM 33 C LIG 1 -3.081 0.989 0.690 0.00 0.00 +0.041 A ATOM 34 C LIG 1 -4.065 0.084 0.281 0.00 0.00 +0.062 A BRANCH 30 35 ATOM 35 O LIG 1 -7.110 2.013 0.867 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -7.528 3.087 1.698 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 29 37 ATOM 37 O LIG 1 -6.447 -0.352 -0.057 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.185 -1.748 -0.195 0.00 0.00 +0.231 C BRANCH 38 39 ATOM 39 C LIG 1 -7.513 -2.489 -0.360 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 -8.192 -2.813 0.973 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 -9.351 -0.789 1.440 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -8.335 -1.698 1.844 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 26 33 BRANCH 27 43 ATOM 43 C LIG 1 -1.151 1.652 -1.616 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -2.214 0.961 -2.467 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -1.460 3.130 -1.400 0.00 0.00 +0.028 C ENDBRANCH 27 43 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 15