REMARK Name = BDB043879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.860 -1.246 0.530 0.00 0.00 -0.310 N ATOM 2 H LIG 1 2.345 -0.352 0.413 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.490 -1.183 0.383 0.00 0.00 +0.216 C ATOM 4 O LIG 1 -0.266 -2.027 0.857 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.012 0.051 -0.395 0.00 0.00 +0.078 C BRANCH 5 6 ATOM 6 C LIG 1 -1.504 0.278 -0.193 0.00 0.00 +0.046 C BRANCH 6 7 ATOM 7 C LIG 1 -1.944 1.739 -0.335 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 -1.527 2.224 -1.618 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.264 2.743 -1.996 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.464 2.023 -0.151 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 N LIG 1 -4.210 1.673 -1.362 0.00 0.00 -0.275 N ATOM 12 H LIG 1 -3.987 0.799 -1.826 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 -5.414 2.196 -1.733 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.066 1.712 -2.647 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.778 3.247 -0.964 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.090 3.851 -1.104 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.197 2.833 -0.794 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.125 4.953 -0.035 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.271 4.493 -2.483 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.108 1.523 1.169 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -4.553 0.080 1.272 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -5.691 -0.378 0.595 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.113 -1.705 0.709 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.405 -2.594 1.512 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.287 -2.151 2.213 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.872 -0.822 2.105 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.518 0.026 -1.857 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -0.310 -0.760 -2.894 0.00 0.00 -0.016 C ATOM 29 C LIG 1 -0.422 -2.249 -2.570 0.00 0.00 +0.007 C ATOM 30 C LIG 1 0.321 -0.593 -4.281 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 2.509 -2.271 1.350 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 3.898 -1.813 1.875 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 O LIG 1 4.699 -1.170 0.881 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 4.160 -1.075 0.073 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.842 -0.902 3.123 0.00 0.00 +0.073 C BRANCH 35 37 ATOM 36 C LIG 1 1.907 0.511 3.903 0.00 0.00 +0.017 C ATOM 37 C LIG 1 2.951 0.312 3.080 0.00 0.00 +0.010 C BRANCH 37 38 ATOM 38 C LIG 1 3.240 1.363 2.068 0.00 0.00 +0.240 C ATOM 39 N LIG 1 3.627 2.555 2.620 0.00 0.00 -0.311 N ATOM 40 H LIG 1 3.772 2.596 3.620 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 3.116 1.144 0.870 0.00 0.00 -0.271 OA BRANCH 39 42 ATOM 42 C LIG 1 4.087 3.662 1.807 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 5.601 3.599 1.545 0.00 0.00 -0.000 C ATOM 44 C LIG 1 6.008 4.688 0.551 0.00 0.00 +0.009 C ATOM 45 C LIG 1 6.402 3.752 2.842 0.00 0.00 +0.009 C ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 2.529 -3.638 0.614 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 3.268 -3.723 -0.748 0.00 0.00 -0.009 C ATOM 48 C LIG 1 2.658 -4.844 -1.622 0.00 0.00 +0.003 C ATOM 49 C LIG 1 3.261 -6.211 -1.323 0.00 0.00 +0.000 C ATOM 50 C LIG 1 4.770 -6.242 -1.555 0.00 0.00 +0.000 C ATOM 51 C LIG 1 5.402 -4.854 -1.609 0.00 0.00 +0.000 C ATOM 52 C LIG 1 4.790 -3.923 -0.570 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 1 31 TORSDOF 22