@MOLECULE 50303279 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 0.1595 2.5190 -11.8599 O.2 1 noname -0.2544 2 C1 -0.2361 3.5244 -11.2313 C.2 1 noname 0.1202 3 N1 -1.0355 3.3770 -10.1661 N.3 1 noname -0.1235 4 N2 0.1393 4.7498 -11.6228 N.3 1 noname -0.1230 5 C2 -1.4109 2.1516 -9.7747 C.2 1 noname -0.0033 6 C3 0.9388 4.8972 -12.6880 C.2 1 noname -0.0035 7 C4 -0.5732 1.0645 -9.9950 C.2 1 noname -0.0218 8 C5 -2.6381 1.9677 -9.1482 C.2 1 noname -0.0218 9 C6 1.3282 6.1683 -13.0941 C.2 1 noname -0.0192 10 C7 1.3787 3.7792 -13.3869 C.2 1 noname -0.0192 11 C8 -0.9626 -0.2065 -9.5890 C.2 1 noname -0.0118 12 C9 -3.0275 0.6966 -8.7422 C.2 1 noname -0.0118 13 C10 2.1575 6.3213 -14.1990 C.2 1 noname -0.0076 14 C11 2.2080 3.9321 -14.4919 C.2 1 noname -0.0076 15 C12 -2.1898 -0.3905 -8.9625 C.2 1 noname -0.0180 16 C13 2.5974 5.2032 -14.8980 C.2 1 noname -0.0099 17 C14 -2.5792 -1.6615 -8.5565 C.2 1 noname 0.0745 18 C15 3.4267 5.3562 -16.0029 C.2 1 noname 0.0244 19 N3 -3.7929 -1.8724 -7.9320 N.2 1 noname -0.2585 20 N4 -1.7759 -2.7458 -8.7606 N.2 1 noname -0.2430 21 O2 3.8223 4.3507 -16.6315 O.2 1 noname -0.2898 22 N5 3.8021 6.5815 -16.3944 N.3 1 noname -0.0658 23 C16 -4.2302 -3.0857 -7.4387 C.2 1 noname 0.0576 24 C17 -2.2000 -3.9833 -8.3829 C.2 1 noname 0.1130 25 N6 4.6027 6.7292 -17.4612 N.3 1 noname -0.2040 26 N7 -5.3330 -3.1261 -6.5814 N.3 1 noname -0.0865 27 C18 -3.4165 -4.2135 -7.7513 C.2 1 noname -0.0170 28 N8 -1.5666 -5.1584 -8.4805 N.3 1 noname 0.0463 29 C19 3.7877 6.8599 -18.6679 C.3 1 noname 0.0018 30 C20 5.4214 7.9289 -17.2938 C.3 1 noname 0.0018 31 C21 -5.5232 -2.0211 -5.6195 C.3 1 noname 0.0310 32 C22 -6.1899 -4.3144 -6.6092 C.3 1 noname 0.0310 33 C23 -3.4641 -5.5851 -7.4810 C.2 1 noname 0.0332 34 N9 -2.3110 -6.0852 -7.9538 N.2 1 noname -0.2893 35 C24 -0.2972 -5.3588 -9.0607 C.3 1 noname -0.0146 36 C25 -6.4964 -2.4068 -4.4461 C.3 1 noname 0.0713 37 C26 -6.9758 -4.5133 -5.2656 C.3 1 noname 0.0713 38 C27 0.7837 -5.2025 -7.9893 C.3 1 noname -0.0473 39 O3 -6.3123 -3.8184 -4.1790 O.3 1 noname -0.3721 40 C28 -7.9810 -2.3418 -4.8716 C.3 1 noname -0.0229 41 C29 -8.3163 -3.7779 -5.3327 C.3 1 noname -0.0229 42 H1 -1.3552 4.1894 -9.6582 H 1 noname 0.1385 43 H2 -0.1803 5.5622 -11.1149 H 1 noname 0.1385 44 H3 0.3891 1.2088 -10.4862 H 1 noname 0.0639 45 H4 -3.2950 2.8201 -8.9755 H 1 noname 0.0639 46 H5 0.9833 7.0451 -12.5460 H 1 noname 0.0639 47 H6 1.0733 2.7824 -13.0685 H 1 noname 0.0639 48 H7 -0.3057 -1.0590 -9.7617 H 1 noname 0.0630 49 H8 -3.9898 0.5523 -8.2510 H 1 noname 0.0630 50 H9 2.4629 7.3180 -14.5174 H 1 noname 0.0631 51 H10 2.5529 3.0554 -15.0400 H 1 noname 0.0631 52 H11 3.4818 7.3931 -15.8857 H 1 noname 0.1510 53 H12 3.5337 5.8688 -19.0439 H 1 noname 0.0409 54 H13 2.8733 7.4041 -18.4315 H 1 noname 0.0409 55 H14 4.3483 7.4041 -19.4278 H 1 noname 0.0409 56 H15 5.5585 8.1298 -16.2312 H 1 noname 0.0409 57 H16 6.3931 7.7740 -17.7626 H 1 noname 0.0409 58 H17 4.9229 8.7773 -17.7626 H 1 noname 0.0409 59 H18 -4.5385 -1.8559 -5.1823 H 1 noname 0.0462 60 H19 -6.0050 -1.2289 -6.1925 H 1 noname 0.0462 61 H20 -6.9237 -4.1123 -7.3896 H 1 noname 0.0462 62 H21 -5.5019 -5.1535 -6.7122 H 1 noname 0.0462 63 H22 -4.2528 -6.1576 -6.9929 H 1 noname 0.0865 64 H23 -0.2944 -6.3954 -9.3976 H 1 noname 0.0487 65 H24 -0.1793 -4.5508 -9.7828 H 1 noname 0.0487 66 H25 -6.2833 -1.7812 -3.5793 H 1 noname 0.0616 67 H26 -7.0469 -5.5801 -5.0534 H 1 noname 0.0616 68 H27 0.3281 -5.2684 -7.0012 H 1 noname 0.0247 69 H28 1.5239 -5.9948 -8.1016 H 1 noname 0.0247 70 H29 1.2692 -4.2331 -8.1016 H 1 noname 0.0247 71 H30 -8.5740 -2.1305 -3.9818 H 1 noname 0.0294 72 H31 -8.0505 -1.6879 -5.7409 H 1 noname 0.0294 73 H32 -8.6199 -3.7346 -6.3787 H 1 noname 0.0294 74 H33 -8.9784 -4.2248 -4.5912 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 28 35 1 38 31 36 1 39 32 37 1 40 33 34 2 41 35 38 1 42 36 39 1 43 36 40 1 44 37 41 1 45 37 39 1 46 40 41 1 47 3 42 1 48 4 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 22 52 1 58 29 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 40 71 1 77 40 72 1 78 41 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1