@MOLECULE 50306634 74 80 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1217 -1.8908 -0.9917 O.2 1 noname -0.2749 2 C1 -0.3265 -2.5586 0.0449 C.2 1 noname 0.0375 3 N1 -1.5786 -2.7487 0.4829 N.3 1 noname -0.1344 4 N2 0.7059 -3.0842 0.7182 N.3 1 noname -0.0607 5 C2 -1.7982 -3.4645 1.5942 C.2 1 noname -0.0033 6 C3 1.9598 -2.4395 0.7020 C.3 1 noname -0.0076 7 C4 -0.8790 -4.5104 1.9250 C.2 1 noname -0.0222 8 C5 -2.9400 -3.1479 2.3947 C.2 1 noname -0.0222 9 C6 -1.1208 -5.2683 3.1120 C.2 1 noname -0.0118 10 C7 -3.1646 -3.9170 3.5784 C.2 1 noname -0.0118 11 C8 -2.2587 -4.9814 3.9479 C.2 1 noname -0.0184 12 C9 -2.4839 -5.7532 5.1315 C.2 1 noname 0.0746 13 N3 -1.7091 -6.8333 5.4646 N.2 1 noname -0.2583 14 N4 -3.5076 -5.4524 5.9731 N.2 1 noname -0.2427 15 C10 -1.8859 -7.6435 6.5625 C.2 1 noname 0.0577 16 C11 -3.7316 -6.1830 7.0910 C.2 1 noname 0.1132 17 N5 -1.1040 -8.7720 6.7207 N.3 1 noname -0.0864 18 C12 -2.9486 -7.2699 7.4172 C.2 1 noname -0.0166 19 N6 -4.6980 -6.0862 7.9959 N.3 1 noname 0.0477 20 C13 -0.7135 -9.4904 5.4994 C.3 1 noname 0.0310 21 C14 -0.7522 -9.2467 8.0665 C.3 1 noname 0.0310 22 C15 -3.4958 -7.7885 8.5938 C.2 1 noname 0.0335 23 N7 -4.5562 -7.0189 8.8946 N.2 1 noname -0.2884 24 C16 -5.7437 -5.1626 7.8474 C.3 1 noname -0.0055 25 C17 -0.3478 -10.9867 5.7849 C.3 1 noname 0.0713 26 C18 -0.4644 -10.7886 8.0844 C.3 1 noname 0.0713 27 C19 -6.0689 -4.4995 9.2224 C.3 1 noname -0.0273 28 C20 -6.8395 -5.8502 6.9659 C.3 1 noname -0.0273 29 O2 -1.0997 -11.4239 6.9444 O.3 1 noname -0.3721 30 C21 1.1107 -11.1278 6.2612 C.3 1 noname -0.0229 31 C22 1.0211 -11.0591 7.8015 C.3 1 noname -0.0229 32 C23 -7.5864 -4.3876 9.4923 C.3 1 noname 0.0032 33 C24 -7.8802 -6.5474 7.8466 C.3 1 noname 0.0032 34 C25 -8.4848 -5.5814 8.9469 C.3 1 noname 0.1681 35 O3 -8.8328 -6.4738 10.0460 O.3 1 noname -0.3497 36 O4 -9.6310 -4.8699 8.3731 O.3 1 noname -0.3497 37 C26 -10.1667 -7.0544 9.9064 C.3 1 noname 0.0523 38 C27 -10.7174 -4.6167 9.3149 C.3 1 noname 0.0523 39 C28 -11.2715 -5.9551 9.8860 C.3 1 noname -0.0057 40 H1 -2.3568 -2.3525 -0.0246 H 1 noname 0.1384 41 H2 0.5434 -3.9431 1.2242 H 1 noname 0.1320 42 H3 2.2933 -2.2679 1.7254 H 1 noname 0.0397 43 H4 2.6846 -3.0675 0.1840 H 1 noname 0.0397 44 H5 1.8706 -1.4846 0.1840 H 1 noname 0.0397 45 H6 -0.0187 -4.7239 1.2905 H 1 noname 0.0639 46 H7 -3.6192 -2.3440 2.1109 H 1 noname 0.0639 47 H8 -0.4332 -6.0700 3.3813 H 1 noname 0.0630 48 H9 -4.0299 -3.6910 4.2016 H 1 noname 0.0630 49 H10 -1.6053 -9.4875 4.8727 H 1 noname 0.0462 50 H11 0.1944 -8.9934 5.1576 H 1 noname 0.0462 51 H12 0.1798 -8.7375 8.3120 H 1 noname 0.0462 52 H13 -1.6432 -9.0736 8.6701 H 1 noname 0.0462 53 H14 -3.1547 -8.6446 9.1758 H 1 noname 0.0865 54 H15 -5.4043 -4.3049 7.2666 H 1 noname 0.0527 55 H16 -0.5707 -11.5866 4.9026 H 1 noname 0.0616 56 H17 -0.8310 -11.2032 9.0234 H 1 noname 0.0616 57 H18 -5.6798 -5.1738 9.9853 H 1 noname 0.0288 58 H19 -5.7010 -3.4753 9.1613 H 1 noname 0.0288 59 H20 -7.3699 -5.0553 6.4415 H 1 noname 0.0288 60 H21 -6.3432 -6.6392 6.4008 H 1 noname 0.0288 61 H22 1.4547 -12.1260 5.9903 H 1 noname 0.0294 62 H23 1.6595 -10.2505 5.9185 H 1 noname 0.0294 63 H24 1.5868 -10.1881 8.1323 H 1 noname 0.0294 64 H25 1.2606 -12.0465 8.1962 H 1 noname 0.0294 65 H26 -7.6780 -4.4164 10.5780 H 1 noname 0.0322 66 H27 -7.9014 -3.5009 8.9421 H 1 noname 0.0322 67 H28 -8.6983 -6.8124 7.1770 H 1 noname 0.0322 68 H29 -7.3362 -7.3282 8.3782 H 1 noname 0.0322 69 H30 -10.1664 -7.5364 8.9287 H 1 noname 0.0568 70 H31 -10.3138 -7.6497 10.8075 H 1 noname 0.0568 71 H32 -10.2628 -4.0683 10.1399 H 1 noname 0.0568 72 H33 -11.5097 -4.1557 8.7251 H 1 noname 0.0568 73 H34 -12.0342 -6.2965 9.1861 H 1 noname 0.0313 74 H35 -11.5338 -5.7613 10.9260 H 1 noname 0.0313 @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 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 32 34 1 39 33 34 1 40 34 35 1 41 34 36 1 42 35 37 1 43 36 38 1 44 37 39 1 45 38 39 1 46 3 40 1 47 4 41 1 48 6 42 1 49 6 43 1 50 6 44 1 51 7 45 1 52 8 46 1 53 9 47 1 54 10 48 1 55 20 49 1 56 20 50 1 57 21 51 1 58 21 52 1 59 22 53 1 60 24 54 1 61 25 55 1 62 26 56 1 63 27 57 1 64 27 58 1 65 28 59 1 66 28 60 1 67 30 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 37 69 1 76 37 70 1 77 38 71 1 78 38 72 1 79 39 73 1 80 39 74 1 @SUBSTRUCTURE 1 noname 1