REMARK Name = BDB061652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.585 -1.435 -0.207 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -1.456 -1.540 0.733 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.491 -2.383 1.306 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.183 -1.085 0.553 0.00 0.00 +0.237 C ATOM 5 O LIG 1 0.743 -1.652 1.142 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 0.074 0.164 -0.302 0.00 0.00 +0.197 C ATOM 7 C LIG 1 0.091 1.391 0.616 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -1.255 1.715 1.002 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -1.342 2.600 2.023 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -0.421 3.149 2.599 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -2.765 2.875 2.299 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -3.686 1.880 2.685 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -5.009 2.284 2.956 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -5.402 3.619 2.831 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.478 4.587 2.452 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.297 0.435 2.906 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -4.311 -0.754 1.957 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -3.159 4.219 2.194 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.679 -0.461 0.262 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -4.532 -4.437 -1.660 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -4.020 -3.085 -1.492 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -3.154 -2.861 -0.423 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -2.843 -3.765 0.361 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -4.103 -2.236 -2.672 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 1.363 -0.042 -0.950 0.00 0.00 -0.300 N ATOM 26 H LIG 1 2.086 -0.512 -0.409 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.734 0.637 -2.087 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.930 1.288 -2.750 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.172 0.362 -2.560 0.00 0.00 +0.162 C ATOM 30 N LIG 1 4.060 -0.053 -1.461 0.00 0.00 -0.286 N ATOM 31 C LIG 1 4.484 0.886 -0.528 0.00 0.00 +0.255 C ATOM 32 O LIG 1 4.096 2.050 -0.598 0.00 0.00 -0.269 OA ATOM 33 C LIG 1 4.715 -1.319 -1.763 0.00 0.00 +0.109 C ATOM 34 C LIG 1 4.537 -1.480 -3.264 0.00 0.00 +0.021 C ATOM 35 C LIG 1 3.186 -0.830 -3.521 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 5.382 0.451 0.525 0.00 0.00 +0.091 A ATOM 37 C LIG 1 6.588 1.012 0.895 0.00 0.00 +0.071 A ATOM 38 C LIG 1 7.160 0.357 2.030 0.00 0.00 +0.027 A ATOM 39 C LIG 1 6.358 -0.659 2.500 0.00 0.00 +0.047 A ATOM 40 S LIG 1 4.924 -0.818 1.583 0.00 0.00 -0.091 S BRANCH 37 41 ATOM 41 C LIG 1 7.204 2.104 0.199 0.00 0.00 +0.100 C ATOM 42 N LIG 1 7.744 2.959 -0.369 0.00 0.00 -0.191 NA ENDBRANCH 37 41 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 5