REMARK Name = BDB004283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 -0.642 1.475 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.657 -0.855 0.395 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.794 0.701 0.291 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -0.861 1.236 -1.147 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.311 1.271 -1.627 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.154 2.102 -0.742 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.554 2.491 0.542 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.900 1.279 1.201 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.646 0.780 0.895 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.529 1.842 -0.836 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.148 1.753 -2.094 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.514 1.476 -2.237 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.325 1.287 -1.114 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.728 1.392 0.147 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.359 1.665 0.278 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.801 0.943 -1.286 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.083 -0.583 -1.221 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.601 -0.794 -1.294 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.347 -0.124 -0.277 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.992 1.175 -0.037 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.912 1.915 0.709 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.658 3.249 0.995 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.496 3.861 0.545 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.570 3.115 -0.189 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.789 1.752 -0.462 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.414 -1.366 -0.090 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.906 -1.395 1.222 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.244 -2.115 2.222 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.077 -2.814 1.928 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.569 -2.794 0.633 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.232 -2.078 -0.366 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.588 3.936 1.718 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.292 4.857 1.807 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.614 -1.609 1.631 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 10.278 0.326 -0.127 0.00 0.00 -0.281 N ATOM 36 C LIG 1 10.333 -0.814 0.653 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.284 -1.270 1.255 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 8.984 -1.388 0.657 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.526 -2.535 1.266 0.00 0.00 +0.015 A ATOM 40 C LIG 1 7.170 -2.853 1.112 0.00 0.00 +0.027 A ATOM 41 C LIG 1 6.282 -2.033 0.371 0.00 0.00 +0.073 A ATOM 42 N LIG 1 4.919 -2.357 0.219 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.117 -1.189 -0.217 0.00 0.00 +0.125 C ATOM 44 C LIG 1 2.686 -1.628 -0.612 0.00 0.00 +0.110 C ATOM 45 N LIG 1 1.954 -2.388 0.427 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 2.801 -3.556 0.782 0.00 0.00 +0.103 C ATOM 47 C LIG 1 4.818 -0.532 -1.408 0.00 0.00 +0.252 C ATOM 48 O LIG 1 6.094 -0.003 -1.030 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.256 -3.227 1.208 0.00 0.00 +0.121 C ATOM 50 C LIG 1 6.823 -0.879 -0.261 0.00 0.00 +0.147 A ATOM 51 C LIG 1 8.160 -0.562 -0.095 0.00 0.00 +0.025 A ATOM 52 C LIG 1 8.935 0.596 -0.618 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 15.092 0.297 1.255 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.002 0.551 0.746 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.166 1.475 1.316 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.478 1.856 2.198 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 11.901 1.839 0.924 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.210 2.573 1.631 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 11.384 1.239 -0.386 0.00 0.00 +0.163 C ATOM 60 C LIG 1 12.497 0.678 -1.266 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.524 -0.141 -0.506 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7