REMARK Name = BDB044716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.550 -2.687 -0.459 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.903 -1.152 1.412 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.575 -1.997 0.379 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.400 -2.060 0.122 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.061 -0.942 1.758 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.318 -0.431 2.024 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -1.512 -1.194 1.844 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.544 -0.519 1.113 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -3.185 0.650 1.908 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -3.395 1.860 1.251 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -3.987 2.971 1.989 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -5.144 3.602 1.218 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -4.898 3.664 -0.297 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -3.415 3.504 -0.622 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -2.921 2.161 -0.101 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -3.511 0.492 3.087 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -5.341 4.910 -0.840 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.758 4.993 -0.955 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -7.154 6.243 -1.510 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -6.737 6.378 -2.861 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -3.632 -1.573 0.829 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -4.689 -1.115 -0.146 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -4.478 -1.217 -1.527 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.448 -0.767 -2.424 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.635 -0.213 -1.949 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.853 -0.108 -0.577 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.886 -0.557 0.322 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -0.096 -0.085 3.502 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 0.136 -1.259 4.465 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -0.948 -3.516 4.012 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -1.078 -2.164 4.699 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 1.829 -1.882 -1.761 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 0.571 -1.557 -2.389 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 0.773 -1.247 -3.288 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 2.622 -0.575 -1.582 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 4.066 -0.714 -1.052 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 4.636 0.652 -0.644 0.00 0.00 +0.216 C ATOM 38 N LIG 1 4.565 1.647 -1.589 0.00 0.00 -0.314 N ATOM 39 H LIG 1 4.103 1.492 -2.473 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.185 0.828 0.441 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 5.133 2.962 -1.344 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 C LIG 1 4.249 3.839 -0.443 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 N LIG 1 4.892 5.108 -0.111 0.00 0.00 -0.312 N ATOM 44 H LIG 1 5.541 5.058 0.670 0.00 0.00 +0.149 HD BRANCH 43 45 ATOM 45 C LIG 1 5.012 6.051 -1.068 0.00 0.00 +0.216 A ATOM 46 N LIG 1 5.749 7.182 -0.851 0.00 0.00 -0.298 N ATOM 47 H LIG 1 6.211 7.443 0.002 0.00 0.00 +0.171 HD ATOM 48 C LIG 1 5.684 7.912 -2.002 0.00 0.00 +0.213 A ATOM 49 N LIG 1 4.942 7.272 -2.874 0.00 0.00 -0.112 NA ATOM 50 N LIG 1 4.515 6.098 -2.284 0.00 0.00 -0.112 NA BRANCH 48 51 ATOM 51 N LIG 1 6.315 9.092 -2.129 0.00 0.00 -0.328 N ATOM 52 H LIG 1 7.173 9.270 -1.617 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 6.358 9.452 -3.080 0.00 0.00 +0.145 HD ENDBRANCH 48 51 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 54 ATOM 54 C LIG 1 5.101 -1.434 -1.967 0.00 0.00 -0.005 C ATOM 55 C LIG 1 4.909 -1.211 -3.470 0.00 0.00 +0.008 C ATOM 56 C LIG 1 5.175 -2.938 -1.667 0.00 0.00 +0.008 C ENDBRANCH 36 54 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 57 ATOM 57 C LIG 1 1.013 -4.093 -0.816 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 0.765 -5.017 0.398 0.00 0.00 -0.009 C ATOM 59 C LIG 1 0.183 -6.375 -0.054 0.00 0.00 +0.003 C ATOM 60 C LIG 1 1.247 -7.460 -0.158 0.00 0.00 +0.000 C ATOM 61 C LIG 1 1.936 -7.709 1.184 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.986 -6.470 2.079 0.00 0.00 +0.000 C ATOM 63 C LIG 1 2.030 -5.186 1.259 0.00 0.00 +0.003 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 26