REMARK Name = BDB019343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.351 -1.324 -3.486 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.533 -0.662 -2.912 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.887 -0.453 -1.593 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.909 0.216 -1.386 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.526 -0.412 -3.955 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.121 -1.335 -5.102 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.606 -1.332 -5.003 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.822 0.770 -2.964 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.114 1.118 -2.789 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.965 -0.576 -3.232 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.057 -1.123 -3.363 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.947 1.604 -2.617 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 2.907 1.308 1.591 0.00 0.00 -0.010 A ATOM 14 C LIG 1 2.043 2.313 1.137 0.00 0.00 +0.009 A ATOM 15 C LIG 1 1.721 2.408 -0.222 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.271 1.509 -1.146 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.123 0.496 -0.681 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.439 0.397 0.675 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 5.432 2.669 3.040 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.376 1.811 3.648 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.293 1.237 2.995 0.00 0.00 +0.042 A ATOM 22 S LIG 1 2.367 0.307 4.101 0.00 0.00 -0.075 S ATOM 23 C LIG 1 3.454 0.745 5.351 0.00 0.00 +0.156 A ATOM 24 N LIG 1 4.458 1.523 5.003 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -2.583 -2.667 -4.889 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.549 -2.633 -4.761 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -0.972 -0.946 -0.402 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -0.952 -2.477 -0.010 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.024 -2.741 1.517 0.00 0.00 +0.013 C ATOM 30 C LIG 1 0.403 -3.105 -0.428 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.095 -3.260 -0.680 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -1.185 -0.011 0.720 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -0.504 0.728 0.821 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.377 0.091 1.418 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -3.300 -0.708 1.281 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.468 1.295 2.379 0.00 0.00 +0.039 C ATOM 37 C LIG 1 -2.394 2.603 1.576 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -3.812 1.250 3.128 0.00 0.00 +0.020 C ATOM 39 C LIG 1 -1.330 1.241 3.406 0.00 0.00 +0.020 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9