@MOLECULE 50314323 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.9877 -1.3747 -0.1173 O.2 1 noname -0.2814 2 C1 1.3867 -0.2971 -0.3176 C.2 1 noname 0.1034 3 C2 0.1998 0.2845 0.2729 C.2 1 noname 0.0282 4 C3 1.6312 0.7956 -1.2124 C.2 1 noname 0.0581 5 C4 -0.1787 1.4807 -0.3488 C.2 1 noname 0.0458 6 C5 -0.5578 -0.2265 1.3311 C.2 1 noname 0.0207 7 O2 0.6952 1.7588 -1.3259 O.3 1 noname -0.1846 8 C6 2.7976 0.8546 -1.8803 C.2 1 noname 0.0299 9 C7 -1.3169 2.2575 -0.0044 C.2 1 noname -0.0014 10 C8 -1.7151 0.5445 1.7214 C.2 1 noname -0.0134 11 C9 3.2806 1.8861 -2.6610 C.2 1 noname -0.0167 12 C10 -2.0900 1.7500 1.0679 C.2 1 noname -0.0026 13 N1 -2.5580 0.2494 2.7357 N.3 1 noname -0.1269 14 C11 4.4372 1.8894 -3.4658 C.2 1 noname -0.0332 15 C12 2.7820 3.1954 -2.7051 C.2 1 noname -0.0980 16 C13 -2.0471 -0.4521 3.8259 C.2 1 noname 0.1208 17 C14 5.3935 0.9177 -3.8948 C.2 1 noname -0.0061 18 C15 4.5831 3.2329 -3.8620 C.2 1 noname 0.0771 19 N2 3.5808 3.9937 -3.4284 N.3 1 noname -0.0242 20 O3 -0.8151 -0.6628 3.8467 O.2 1 noname -0.2543 21 N3 -2.7981 -0.9385 4.8960 N.3 1 noname -0.1180 22 N4 5.3077 -0.4442 -3.6271 N.3 1 noname -0.1248 23 C16 6.4995 1.3884 -4.6923 C.2 1 noname -0.0622 24 N5 5.6622 3.6274 -4.6033 N.2 1 noname -0.2865 25 C17 3.3953 5.3686 -3.6800 C.3 1 noname -0.0597 26 C18 -2.1579 -1.6265 5.8774 C.2 1 noname 0.0128 27 C19 4.1031 -1.1771 -4.0161 C.3 1 noname 0.0267 28 C20 6.4438 -1.1592 -3.0564 C.3 1 noname 0.0267 29 C21 6.6235 2.7565 -5.0243 C.2 1 noname -0.0080 30 C22 -2.9986 -2.0362 6.9344 C.2 1 noname 0.0221 31 C23 -0.7491 -1.9734 5.9587 C.2 1 noname -0.0159 32 C24 4.3729 -2.6620 -4.4232 C.3 1 noname 0.0599 33 C25 6.8655 -2.2767 -4.0583 C.3 1 noname 0.0599 34 N6 -2.4194 -2.7360 7.9689 N.2 1 noname -0.2473 35 C26 -0.1609 -2.6958 7.0310 C.2 1 noname -0.0194 36 O4 5.7642 -2.8930 -4.8063 O.3 1 noname -0.3786 37 C27 -1.0768 -3.0602 8.0366 C.2 1 noname -0.0041 38 H1 -0.2674 -1.1583 1.8165 H 1 noname 0.0648 39 H2 3.4216 -0.0332 -1.7774 H 1 noname 0.0658 40 H3 -1.5787 3.1780 -0.5262 H 1 noname 0.0651 41 H4 -2.9791 2.2907 1.3924 H 1 noname 0.0640 42 H5 -3.5239 0.5395 2.6815 H 1 noname 0.1385 43 H6 1.8703 3.5545 -2.2278 H 1 noname 0.0798 44 H7 -3.7957 -0.7939 4.9596 H 1 noname 0.1385 45 H8 7.2591 0.6944 -5.0522 H 1 noname 0.0655 46 H9 3.3230 5.9047 -2.7336 H 1 noname 0.0436 47 H10 4.2417 5.7511 -4.2504 H 1 noname 0.0436 48 H11 2.4778 5.5131 -4.2504 H 1 noname 0.0436 49 H12 3.4917 -1.1980 -3.1140 H 1 noname 0.0458 50 H13 3.7437 -0.6608 -4.9063 H 1 noname 0.0458 51 H14 7.2547 -0.4334 -2.9959 H 1 noname 0.0458 52 H15 6.0719 -1.6377 -2.1504 H 1 noname 0.0458 53 H16 7.4616 3.1404 -5.6058 H 1 noname 0.0840 54 H17 -4.0664 -1.8180 6.9513 H 1 noname 0.0856 55 H18 -0.0817 -1.6680 5.1529 H 1 noname 0.0640 56 H19 4.2219 -3.2753 -3.5349 H 1 noname 0.0579 57 H20 3.7973 -2.8610 -5.3272 H 1 noname 0.0579 58 H21 7.4764 -1.7978 -4.8235 H 1 noname 0.0579 59 H22 7.2771 -3.0922 -3.4637 H 1 noname 0.0579 60 H23 0.8985 -2.9479 7.0780 H 1 noname 0.0639 61 H24 -0.7309 -3.6184 8.9066 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 6 38 1 44 8 39 1 45 9 40 1 46 12 41 1 47 13 42 1 48 15 43 1 49 21 44 1 50 23 45 1 51 25 46 1 52 25 47 1 53 25 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 30 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 35 60 1 66 37 61 1 @SUBSTRUCTURE 1 noname 1