REMARK Name = BDB033361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.713 -1.535 -0.594 0.00 0.00 -0.311 N ATOM 2 C LIG 1 1.618 -1.854 0.296 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.667 -1.368 -0.822 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.567 -2.233 -1.065 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -1.627 -1.938 -0.001 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -1.994 -0.512 -0.005 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -0.814 0.328 0.274 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.282 0.114 -0.771 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.857 -1.696 -1.750 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.068 -1.707 -1.217 0.00 0.00 +0.186 A ATOM 11 C LIG 1 3.965 -2.199 -0.523 0.00 0.00 +0.167 A ATOM 12 N LIG 1 4.043 -3.335 0.206 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 5.216 -3.983 0.208 0.00 0.00 +0.223 A ATOM 14 N LIG 1 6.315 -3.632 -0.470 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 6.205 -2.491 -1.176 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 5.124 -0.564 -1.972 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 5.115 1.121 -0.163 0.00 0.00 +0.082 A ATOM 18 C LIG 1 4.692 0.614 -1.401 0.00 0.00 +0.141 A ATOM 19 C LIG 1 3.821 1.379 -2.188 0.00 0.00 +0.050 A ATOM 20 C LIG 1 3.322 2.592 -1.711 0.00 0.00 +0.042 A ATOM 21 C LIG 1 3.705 3.046 -0.453 0.00 0.00 +0.124 A ATOM 22 F LIG 1 3.218 4.206 0.003 0.00 0.00 -0.205 F ATOM 23 C LIG 1 4.599 2.326 0.327 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 7.477 0.556 0.317 0.00 0.00 -0.290 N ATOM 25 C LIG 1 6.128 0.450 0.665 0.00 0.00 +0.251 C ATOM 26 O LIG 1 5.740 -0.161 1.657 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 8.671 0.690 -1.869 0.00 0.00 +0.028 C ATOM 28 C LIG 1 8.008 1.463 -0.728 0.00 0.00 +0.070 C ATOM 29 C LIG 1 8.954 2.518 -0.155 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 8.420 -0.216 1.152 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 8.573 0.270 2.596 0.00 0.00 +0.358 C ATOM 32 F LIG 1 9.154 1.500 2.612 0.00 0.00 -0.208 F ATOM 33 F LIG 1 9.433 -0.555 3.252 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 -3.055 -0.220 0.981 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 -4.449 -0.802 0.649 0.00 0.00 +0.132 C ATOM 36 O LIG 1 -5.353 -0.384 1.688 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -6.663 -0.932 1.522 0.00 0.00 +0.180 C ATOM 38 C LIG 1 -7.300 -0.463 0.208 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -6.386 -0.814 -0.967 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -4.965 -0.316 -0.712 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 -8.614 -1.109 0.039 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 -8.593 -2.023 -0.413 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 -9.882 -0.211 -0.570 0.00 0.00 +0.097 S ATOM 44 O LIG 1 -9.383 0.639 -1.623 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 -10.963 -1.139 -0.790 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 -10.245 0.740 0.771 0.00 0.00 -0.162 NA ATOM 47 C LIG 1 -11.615 1.324 0.982 0.00 0.00 +0.143 C ATOM 48 C LIG 1 -11.066 2.741 0.707 0.00 0.00 +0.146 C ATOM 49 C LIG 1 -9.686 2.112 1.004 0.00 0.00 +0.143 C BRANCH 48 50 ATOM 50 O LIG 1 -11.514 3.799 1.583 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 -11.015 4.586 1.304 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13