REMARK Name = BDB036662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.718 -2.788 -2.377 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.903 -2.568 -3.349 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.344 0.059 -2.463 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.636 0.535 -1.154 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.848 0.122 -0.070 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.808 -0.761 -0.347 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.503 -1.247 -1.603 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.383 -2.090 -1.377 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.041 -2.110 -0.086 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.934 -1.273 0.558 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.281 -0.831 -2.699 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 5.027 0.009 -4.755 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.172 0.554 -3.449 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.742 1.414 -1.003 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.041 1.745 -1.923 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.493 1.667 0.094 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.402 2.695 0.077 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.584 3.343 -0.679 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.095 2.840 1.219 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.624 1.857 1.988 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.632 1.094 1.338 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.163 1.624 3.427 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.250 1.116 4.513 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.327 0.225 3.961 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.760 -3.550 -2.161 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.557 -4.601 -1.187 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.228 -3.872 -3.497 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.827 -2.283 -1.536 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.620 -2.484 -0.408 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.443 -1.452 0.066 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -3.474 -0.185 -0.546 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -2.670 -0.009 -1.686 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -1.883 -1.050 -2.196 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.321 0.905 -0.023 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -5.022 0.671 1.104 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -5.798 1.677 1.571 0.00 0.00 +0.059 A ATOM 37 C LIG 1 -5.880 2.900 0.934 0.00 0.00 +0.044 A ATOM 38 C LIG 1 -5.128 3.040 -0.207 0.00 0.00 +0.115 A ATOM 39 N LIG 1 -4.343 2.068 -0.705 0.00 0.00 -0.236 NA BRANCH 36 40 ATOM 40 C LIG 1 -6.596 1.417 2.836 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 -8.059 1.549 2.661 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 -8.719 1.507 3.967 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -8.581 0.472 1.811 0.00 0.00 +0.105 C ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -2.717 -3.708 0.194 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.086 -3.710 1.476 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -1.124 -0.820 -3.317 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -1.953 -0.656 -4.472 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12