REMARK Name = BDB004340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.015 -0.281 1.066 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.234 -0.675 0.301 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.943 -1.607 1.292 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.798 -2.663 0.591 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.087 -2.073 0.026 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.742 -1.163 0.980 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.234 -1.213 2.354 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.754 -0.828 2.351 0.00 0.00 +0.054 C ATOM 9 O LIG 1 0.132 -2.296 1.975 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 1.344 -1.540 1.848 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.976 -0.599 0.662 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.650 -0.901 -0.534 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.894 -0.341 -0.865 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.529 0.564 -0.009 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -6.865 0.902 1.172 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.617 0.338 1.488 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -8.903 1.120 -0.384 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.109 0.316 0.170 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.340 0.707 1.632 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.677 2.093 1.774 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -9.932 2.966 1.030 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -10.098 4.316 1.343 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -9.397 5.282 0.632 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -8.530 4.924 -0.394 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -8.371 3.575 -0.716 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.076 2.583 -0.012 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.056 -1.179 -0.102 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.459 -2.085 0.786 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.402 -3.448 0.484 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.941 -3.923 -0.709 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.536 -3.037 -1.603 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.591 -1.675 -1.303 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -9.589 6.588 0.975 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -9.080 7.147 0.364 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.172 0.336 0.264 0.00 0.00 +0.090 C BRANCH 35 45 ATOM 36 C LIG 1 9.392 -1.040 -0.685 0.00 0.00 +0.129 A ATOM 37 N LIG 1 8.871 0.163 -1.036 0.00 0.00 -0.207 NA ATOM 38 C LIG 1 7.541 0.192 -1.267 0.00 0.00 +0.237 A ATOM 39 O LIG 1 7.101 1.447 -1.624 0.00 0.00 -0.473 OA ATOM 40 C LIG 1 5.785 1.438 -2.186 0.00 0.00 +0.254 C ATOM 41 C LIG 1 4.833 0.611 -1.321 0.00 0.00 +0.125 C ATOM 42 N LIG 1 5.279 -0.803 -1.355 0.00 0.00 -0.317 N ATOM 43 C LIG 1 4.351 -1.762 -0.730 0.00 0.00 +0.121 C ATOM 44 C LIG 1 2.900 -1.527 -1.221 0.00 0.00 +0.103 C ATOM 45 N LIG 1 2.400 -0.139 -1.112 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.372 0.737 -1.823 0.00 0.00 +0.110 C ATOM 47 C LIG 1 6.663 -0.915 -1.126 0.00 0.00 +0.093 A ATOM 48 C LIG 1 7.273 -2.130 -0.789 0.00 0.00 +0.031 A ATOM 49 C LIG 1 8.647 -2.200 -0.561 0.00 0.00 +0.035 A BRANCH 36 52 ATOM 50 N LIG 1 11.474 0.178 -0.489 0.00 0.00 -0.299 N ATOM 51 H LIG 1 10.809 0.950 -0.555 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 10.863 -1.059 -0.400 0.00 0.00 +0.263 C ATOM 53 O LIG 1 11.449 -2.091 -0.093 0.00 0.00 -0.269 OA BRANCH 50 60 ATOM 54 O LIG 1 15.418 2.890 2.078 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 14.698 2.075 1.508 0.00 0.00 +0.219 C ATOM 56 N LIG 1 13.684 1.439 2.176 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.535 1.764 3.121 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.575 0.878 1.588 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.524 0.778 2.216 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 12.763 0.412 0.135 0.00 0.00 +0.160 C ATOM 61 C LIG 1 13.544 1.476 -0.626 0.00 0.00 +0.041 C ATOM 62 C LIG 1 14.884 1.705 0.056 0.00 0.00 +0.098 C ENDBRANCH 50 60 ENDBRANCH 36 52 ENDBRANCH 35 45 ENDBRANCH 1 35 TORSDOF 8