REMARK Name = BDB004315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.483 -0.955 0.614 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.543 -0.255 1.503 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.138 -0.825 1.291 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.121 -2.349 1.500 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.198 -3.036 0.643 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.571 -2.402 0.875 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.327 1.077 -0.636 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.251 1.004 0.422 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -5.884 0.272 1.568 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.649 -0.376 1.655 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.743 -0.320 0.595 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.096 0.411 -0.545 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.636 1.664 0.412 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.761 0.876 -0.310 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -8.827 1.279 -1.784 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.109 2.674 -1.948 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -8.356 3.517 -1.176 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -8.369 4.858 -1.562 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -7.647 5.796 -0.834 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -6.916 5.419 0.286 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -6.914 4.080 0.682 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -7.634 3.114 -0.044 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.762 -0.623 -0.056 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -9.499 -1.140 1.022 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.504 -2.509 1.294 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.766 -3.381 0.498 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.024 -2.883 -0.571 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.021 -1.515 -0.847 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -7.682 7.094 -1.254 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -7.141 7.629 -0.651 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -4.657 2.470 -2.422 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.700 1.760 -1.762 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 1.282 -2.986 1.356 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.712 -3.442 0.024 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 1.921 -2.371 -0.975 0.00 0.00 +0.110 C ATOM 36 C LIG 1 3.102 -1.423 -0.664 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.357 -2.195 -0.485 0.00 0.00 -0.318 N ATOM 38 C LIG 1 5.490 -1.358 -0.432 0.00 0.00 +0.073 A ATOM 39 C LIG 1 5.429 -0.017 -0.933 0.00 0.00 +0.142 A ATOM 40 O LIG 1 4.290 0.546 -1.471 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 6.524 0.850 -0.889 0.00 0.00 +0.061 A ATOM 42 C LIG 1 7.696 0.353 -0.367 0.00 0.00 +0.045 A ATOM 43 C LIG 1 8.994 1.016 -0.209 0.00 0.00 +0.248 C ATOM 44 N LIG 1 9.833 0.110 0.417 0.00 0.00 -0.282 N ATOM 45 C LIG 1 9.211 -1.199 0.558 0.00 0.00 +0.144 C ATOM 46 O LIG 1 9.251 2.137 -0.598 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.815 -0.951 0.097 0.00 0.00 -0.016 A ATOM 48 C LIG 1 6.728 -1.813 0.065 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.253 -3.356 0.417 0.00 0.00 +0.121 C ATOM 50 C LIG 1 3.299 -0.429 -1.809 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.986 -4.200 0.116 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 11.262 0.295 0.641 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.007 0.341 -0.693 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.018 -0.615 -1.470 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.628 1.518 -1.022 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.094 1.533 -1.919 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.580 2.721 -0.369 0.00 0.00 +0.219 C ATOM 58 O LIG 1 13.144 3.707 -0.837 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 11.794 2.785 0.916 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.642 1.432 1.587 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8