REMARK Name = BDB041582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.027 0.865 0.685 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.383 -0.276 0.235 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.799 -1.221 -0.409 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.004 -0.184 0.713 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.041 -1.069 0.486 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.296 -0.755 1.021 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.452 0.435 1.771 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.382 1.323 2.010 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.151 0.991 1.457 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -0.154 1.719 1.467 0.00 0.00 +0.152 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.069 2.698 1.055 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.775 2.344 1.157 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.378 1.222 0.525 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.261 0.460 -0.238 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.628 0.793 -0.345 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -5.003 1.964 0.335 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -5.694 -0.082 -1.219 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.056 0.540 -2.595 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.339 0.990 -2.096 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.215 0.111 -0.949 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.324 -1.573 -1.336 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -5.276 -2.258 -0.013 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -4.363 -3.213 0.354 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -3.301 -3.772 -0.438 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.671 -3.559 1.634 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -5.720 -2.879 2.030 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.105 -2.065 0.994 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -4.547 4.183 1.907 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -2.903 5.733 0.298 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -4.359 5.375 0.542 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.639 2.536 2.780 0.00 0.00 +0.180 A ATOM 32 N LIG 1 1.759 3.176 3.612 0.00 0.00 -0.239 N ATOM 33 H LIG 1 0.808 2.946 3.865 0.00 0.00 +0.192 HD ATOM 34 N LIG 1 2.337 4.248 4.169 0.00 0.00 -0.046 NA ATOM 35 N LIG 1 3.574 4.255 3.699 0.00 0.00 -0.023 NA ATOM 36 N LIG 1 3.780 3.198 2.848 0.00 0.00 -0.108 NA ENDBRANCH 8 31 BRANCH 6 37 ATOM 37 C LIG 1 4.477 -1.677 0.789 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 N LIG 1 4.825 -1.821 -0.633 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 5.772 -2.929 -0.848 0.00 0.00 +0.088 C ATOM 40 C LIG 1 7.223 -2.474 -1.064 0.00 0.00 +0.000 C ATOM 41 C LIG 1 8.164 -3.670 -1.198 0.00 0.00 +0.009 C ATOM 42 C LIG 1 7.322 -1.562 -2.296 0.00 0.00 +0.006 C ATOM 43 C LIG 1 6.049 -0.744 -2.516 0.00 0.00 +0.016 C ATOM 44 C LIG 1 5.278 -0.544 -1.214 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9