REMARK Name = BDB028035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.286 -1.086 -0.111 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.437 -2.062 -0.358 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.610 -1.025 -0.956 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.721 -1.488 -0.005 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.959 -1.425 0.976 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -4.378 -1.044 -2.158 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.856 -0.409 -0.353 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -9.414 -1.587 4.568 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -9.181 -1.356 3.109 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -8.969 -0.156 2.445 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -8.884 1.169 3.144 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.844 -0.355 1.004 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -8.771 0.707 -0.007 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -7.971 0.694 -1.007 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -7.029 -0.381 -1.335 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -7.718 -1.700 -1.496 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -8.511 -2.292 -0.524 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -8.829 -3.535 -1.065 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -9.716 -4.562 -0.473 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -8.283 -3.650 -2.258 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -7.597 -2.506 -2.530 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -8.818 -1.708 0.711 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -9.123 -2.689 2.050 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -9.702 1.867 0.113 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -11.040 1.683 0.488 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -11.895 2.786 0.578 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -11.415 4.063 0.284 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -12.469 5.417 0.399 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -10.090 4.250 -0.107 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -9.234 3.151 -0.202 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.280 0.156 -1.012 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -1.077 -0.119 -2.508 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.313 -0.651 -2.883 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 1.228 0.395 -3.534 0.00 0.00 +0.001 C BRANCH 34 35 ATOM 35 C LIG 1 1.630 1.575 -2.644 0.00 0.00 +0.015 C BRANCH 35 36 ATOM 36 C LIG 1 2.453 1.201 -1.402 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 N LIG 1 3.672 0.437 -1.699 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.717 1.225 -2.387 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.902 1.700 -1.510 0.00 0.00 +0.120 C ATOM 40 N LIG 1 6.536 0.567 -0.818 0.00 0.00 -0.327 N ATOM 41 C LIG 1 5.688 -0.607 -0.564 0.00 0.00 +0.120 C ATOM 42 C LIG 1 4.203 -0.192 -0.469 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 7.875 0.586 -0.475 0.00 0.00 +0.030 A ATOM 44 C LIG 1 8.580 1.784 -0.303 0.00 0.00 +0.025 A ATOM 45 C LIG 1 9.936 1.801 0.063 0.00 0.00 +0.025 A ATOM 46 C LIG 1 10.647 0.620 0.298 0.00 0.00 +0.028 A ATOM 47 C LIG 1 9.972 -0.577 0.063 0.00 0.00 +0.025 A ATOM 48 C LIG 1 8.610 -0.591 -0.289 0.00 0.00 +0.025 A BRANCH 46 49 ATOM 49 N LIG 1 12.013 0.709 0.606 0.00 0.00 -0.333 N ATOM 50 H LIG 1 12.202 1.635 1.001 0.00 0.00 +0.147 HD BRANCH 49 51 ATOM 51 C LIG 1 12.625 -0.328 1.456 0.00 0.00 +0.158 C ATOM 52 C LIG 1 12.654 0.108 2.934 0.00 0.00 +0.239 C ATOM 53 O LIG 1 12.008 1.049 3.393 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.495 -0.616 3.746 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.517 -0.309 4.710 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.640 -1.248 3.331 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.525 -1.536 4.131 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.734 -1.595 1.864 0.00 0.00 +0.098 C ATOM 59 C LIG 1 14.068 -0.536 0.999 0.00 0.00 +0.041 C ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15