REMARK Name = BDB038099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -1.692 1.260 0.00 0.00 +0.060 C ATOM 2 C LIG 1 -0.598 -0.926 1.511 0.00 0.00 +0.038 C ATOM 3 C LIG 1 -1.779 -1.600 0.809 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -1.857 -3.017 1.162 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -0.633 -3.802 0.986 0.00 0.00 +0.109 C ATOM 6 C LIG 1 0.522 -3.143 1.739 0.00 0.00 +0.038 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.021 -3.663 0.726 0.00 0.00 +0.220 A ATOM 8 N LIG 1 -4.132 -2.938 0.493 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 -5.270 -3.562 0.115 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -5.305 -4.943 -0.034 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -6.714 -5.805 -0.516 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -4.135 -5.611 0.211 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -2.997 -4.998 0.584 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 -6.479 -2.841 -0.072 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.139 -3.381 -0.624 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.810 -1.478 0.001 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -8.141 -1.107 -0.246 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -8.570 0.228 -0.146 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -9.968 0.559 -0.406 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -10.412 1.823 -0.325 0.00 0.00 +0.186 A ATOM 21 C LIG 1 -9.444 2.930 0.022 0.00 0.00 +0.293 A ATOM 22 N LIG 1 -8.120 2.581 0.283 0.00 0.00 -0.308 N ATOM 23 C LIG 1 -7.182 3.642 0.618 0.00 0.00 +0.152 C ATOM 24 O LIG 1 -9.859 4.091 0.064 0.00 0.00 -0.264 OA ATOM 25 C LIG 1 -7.667 1.232 0.211 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -6.345 0.866 0.489 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -5.932 -0.473 0.399 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 28 O LIG 1 -11.715 2.233 -0.535 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.714 1.246 -0.756 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 C LIG 1 -14.098 1.887 -0.856 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -14.145 3.210 -0.472 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -13.250 3.683 -0.359 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -15.342 3.997 -0.607 0.00 0.00 +0.128 C ATOM 34 O LIG 1 -15.082 1.249 -1.224 0.00 0.00 -0.272 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 N LIG 1 1.832 -0.938 1.847 0.00 0.00 -0.296 NA BRANCH 35 36 ATOM 36 C LIG 1 3.084 -0.860 1.068 0.00 0.00 +0.060 C ATOM 37 C LIG 1 3.705 -2.204 0.646 0.00 0.00 +0.038 C ATOM 38 C LIG 1 4.650 -2.072 -0.555 0.00 0.00 +0.106 C ATOM 39 N LIG 1 5.258 -0.742 -0.585 0.00 0.00 -0.330 N ATOM 40 C LIG 1 4.315 0.387 -0.730 0.00 0.00 +0.106 C ATOM 41 C LIG 1 2.933 0.054 -0.154 0.00 0.00 +0.038 C BRANCH 39 42 ATOM 42 C LIG 1 6.448 -0.563 -1.306 0.00 0.00 +0.030 A ATOM 43 C LIG 1 7.304 0.497 -0.951 0.00 0.00 +0.037 A ATOM 44 C LIG 1 8.476 0.665 -1.663 0.00 0.00 +0.051 A ATOM 45 C LIG 1 9.550 1.641 -1.499 0.00 0.00 +0.255 C ATOM 46 N LIG 1 10.470 1.384 -2.477 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.119 0.284 -3.215 0.00 0.00 +0.254 C ATOM 48 O LIG 1 10.736 -0.272 -4.103 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.575 2.500 -0.640 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 8.826 -0.166 -2.705 0.00 0.00 +0.050 A ATOM 51 C LIG 1 8.027 -1.220 -3.088 0.00 0.00 +0.015 A ATOM 52 C LIG 1 6.834 -1.412 -2.376 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 11.743 2.072 -2.635 0.00 0.00 +0.171 C ATOM 54 C LIG 1 11.516 3.580 -2.743 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.801 4.082 -3.609 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 12.109 4.365 -1.783 0.00 0.00 -0.255 N ATOM 57 H LIG 1 11.928 5.357 -1.862 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.594 3.967 -0.562 0.00 0.00 +0.219 C ATOM 59 O LIG 1 12.892 4.794 0.296 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.690 2.481 -0.312 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.804 1.692 -1.604 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 BRANCH 35 62 ATOM 62 C LIG 1 2.030 -1.042 3.295 0.00 0.00 +0.085 C BRANCH 62 64 ATOM 63 C LIG 1 2.969 1.341 3.623 0.00 0.00 +0.005 C ATOM 64 C LIG 1 1.918 0.315 4.009 0.00 0.00 +0.012 C ENDBRANCH 62 64 ENDBRANCH 35 62 ENDBRANCH 1 35 TORSDOF 12