REMARK Name = BDB020330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 0.463 -0.665 0.00 0.00 +0.141 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.108 -1.644 -0.416 0.00 0.00 +0.179 C ATOM 3 N LIG 1 0.974 -1.705 -1.372 0.00 0.00 -0.286 N ATOM 4 C LIG 1 0.161 -0.618 -1.714 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -0.309 -0.521 -2.858 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 1.307 -2.581 -2.503 0.00 0.00 +0.127 C ATOM 7 C LIG 1 2.502 -2.002 -3.282 0.00 0.00 +0.130 C ATOM 8 N LIG 1 3.632 -1.636 -2.410 0.00 0.00 -0.263 N ATOM 9 C LIG 1 4.849 -1.386 -3.043 0.00 0.00 +0.408 C ATOM 10 O LIG 1 5.066 -1.659 -4.219 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 3.319 -0.997 -1.113 0.00 0.00 +0.143 C BRANCH 2 13 ATOM 12 O LIG 1 0.745 -1.606 1.589 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 1.794 -1.252 1.048 0.00 0.00 +0.235 C ATOM 14 N LIG 1 2.757 -0.544 1.732 0.00 0.00 -0.309 N ATOM 15 H LIG 1 3.710 -0.522 1.398 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 2.614 -0.266 3.147 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 3.309 -1.355 3.902 0.00 0.00 +0.007 A ATOM 18 S LIG 1 4.992 -1.260 4.218 0.00 0.00 -0.100 S ATOM 19 C LIG 1 4.986 -2.764 5.030 0.00 0.00 +0.045 A ATOM 20 C LIG 1 3.733 -3.334 5.057 0.00 0.00 +0.008 A ATOM 21 C LIG 1 2.763 -2.519 4.407 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 BRANCH 9 22 ATOM 22 O LIG 1 5.773 -0.802 -2.184 0.00 0.00 -0.410 OA BRANCH 22 23 ATOM 23 C LIG 1 6.951 -0.408 -2.824 0.00 0.00 +0.151 A ATOM 24 C LIG 1 7.106 0.912 -3.257 0.00 0.00 +0.083 A ATOM 25 CL LIG 1 5.857 2.085 -3.032 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 8.299 1.298 -3.869 0.00 0.00 +0.024 A ATOM 27 C LIG 1 9.329 0.366 -4.032 0.00 0.00 +0.002 A ATOM 28 C LIG 1 9.174 -0.946 -3.575 0.00 0.00 +0.004 A ATOM 29 C LIG 1 7.984 -1.337 -2.962 0.00 0.00 +0.048 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -1.564 1.022 -1.008 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -1.663 0.924 -2.027 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.700 0.347 -0.363 0.00 0.00 +0.054 C ATOM 33 C LIG 1 -2.769 -1.169 -0.578 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -4.069 -1.770 -0.027 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -4.537 -1.147 1.322 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -5.111 -2.230 2.258 0.00 0.00 +0.091 C ATOM 37 N LIG 1 -6.557 -2.308 2.002 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -6.915 -1.268 1.031 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -5.776 -0.263 1.116 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -3.388 -0.385 1.997 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.807 0.730 1.125 0.00 0.00 +0.019 C BRANCH 37 42 ATOM 42 C LIG 1 -6.987 -3.651 1.602 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 C LIG 1 -8.492 -3.802 1.499 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -9.318 -3.479 2.586 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -10.702 -3.640 2.499 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -11.274 -4.138 1.331 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -10.463 -4.468 0.245 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -9.079 -4.303 0.329 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 1 49 ATOM 49 C LIG 1 0.777 1.627 -0.606 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 1.039 2.328 -1.946 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 2.076 3.454 -1.835 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 1.550 4.681 -1.074 0.00 0.00 +0.084 C BRANCH 52 53 ATOM 53 N LIG 1 2.516 5.793 -1.061 0.00 0.00 -0.298 NA ATOM 54 C LIG 1 1.926 7.024 -0.491 0.00 0.00 +0.112 C ATOM 55 C LIG 1 2.242 7.215 1.001 0.00 0.00 +0.175 C ATOM 56 O LIG 1 3.648 7.295 1.278 0.00 0.00 -0.377 OA ATOM 57 C LIG 1 4.456 6.657 0.279 0.00 0.00 +0.175 C ATOM 58 C LIG 1 3.763 5.436 -0.346 0.00 0.00 +0.112 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 15