@MOLECULE 222669 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.0847 1.3327 4.8645 O.2 1 noname -0.2544 2 C1 2.3231 1.2724 4.7056 C.2 1 noname 0.1203 3 N1 3.1143 1.9170 5.6742 N.3 1 noname -0.1231 4 N2 2.7817 0.5636 3.5717 N.3 1 noname -0.1237 5 C2 2.5444 2.6340 6.7017 C.2 1 noname -0.0014 6 C3 1.8786 0.1037 2.6566 C.2 1 noname -0.0050 7 C4 3.5033 3.1629 7.6173 C.2 1 noname -0.0005 8 C5 1.1190 2.8487 6.8680 C.2 1 noname -0.0005 9 C6 2.2673 -1.1146 2.0225 C.2 1 noname -0.0221 10 C7 0.6242 0.7644 2.3722 C.2 1 noname -0.0221 11 C8 3.0192 3.9149 8.7211 C.2 1 noname 0.0047 12 C9 0.6708 3.6019 7.9781 C.2 1 noname 0.0047 13 C10 1.3687 -1.7093 1.1002 C.2 1 noname -0.0136 14 C11 -0.2631 0.1690 1.4615 C.2 1 noname -0.0136 15 N3 1.6499 4.0806 8.8258 N.2 1 noname -0.2542 16 C12 0.1091 -1.0669 0.8307 C.2 1 noname -0.0183 17 C13 -0.7874 -1.6435 -0.1002 C.2 1 noname 0.0541 18 N4 -1.9787 -1.0245 -0.3434 N.2 1 noname -0.2228 19 N5 -0.5005 -2.7831 -0.8014 N.2 1 noname -0.2475 20 C14 -2.8668 -1.4745 -1.2541 C.2 1 noname 0.0692 21 C15 -1.3493 -3.3369 -1.6972 C.2 1 noname 0.0406 22 N6 -3.9362 -0.6593 -1.4579 N.3 1 noname -0.0808 23 C16 -2.5812 -2.6800 -1.9459 C.2 1 noname 0.0400 24 C17 -5.1906 -0.9048 -0.7740 C.3 1 noname 0.0282 25 C18 -3.6899 0.5455 -2.2191 C.3 1 noname 0.0282 26 O2 -3.4892 -3.2266 -2.8062 O.3 1 noname -0.2573 27 C19 -5.8472 0.4197 -0.2610 C.3 1 noname 0.0599 28 C20 -3.9548 1.7697 -1.2896 C.3 1 noname 0.0599 29 C21 -3.1074 -2.8162 -4.1204 C.3 1 noname 0.0663 30 O3 -4.9326 1.5603 -0.2178 O.3 1 noname -0.3786 31 C22 -4.1170 -3.2252 -5.1927 C.3 1 noname 0.0225 32 N7 -3.9087 -2.4617 -6.4223 N.3 1 noname -0.2964 33 C23 -4.5663 -3.1710 -7.5567 C.3 1 noname 0.0220 34 C24 -4.1254 -0.9825 -6.2661 C.3 1 noname 0.0220 35 C25 -5.2272 -2.2199 -8.6192 C.3 1 noname 0.0595 36 C26 -5.5297 -0.5263 -6.7414 C.3 1 noname 0.0595 37 O4 -5.8435 -0.9912 -8.0924 O.3 1 noname -0.3786 38 H1 4.1220 1.8635 5.6305 H 1 noname 0.1385 39 H2 3.7630 0.3842 3.4140 H 1 noname 0.1385 40 H3 4.5716 2.9977 7.4781 H 1 noname 0.0655 41 H4 0.3902 2.4470 6.1640 H 1 noname 0.0655 42 H5 3.2290 -1.5805 2.2378 H 1 noname 0.0639 43 H6 0.3485 1.7081 2.8428 H 1 noname 0.0639 44 H7 3.6811 4.3532 9.4681 H 1 noname 0.0839 45 H8 -0.3826 3.8045 8.1718 H 1 noname 0.0839 46 H9 1.6411 -2.6427 0.6075 H 1 noname 0.0630 47 H10 -1.2162 0.6536 1.2496 H 1 noname 0.0630 48 H11 -1.0564 -4.2629 -2.1920 H 1 noname 0.0869 49 H12 -5.8466 -1.3243 -1.5367 H 1 noname 0.0459 50 H13 -4.9205 -1.4988 0.0992 H 1 noname 0.0459 51 H14 -2.6288 0.5275 -2.4675 H 1 noname 0.0459 52 H15 -4.4357 0.5515 -3.0141 H 1 noname 0.0459 53 H16 -6.6044 0.7051 -0.9912 H 1 noname 0.0580 54 H17 -6.1277 0.2557 0.7794 H 1 noname 0.0580 55 H18 -3.0215 1.9689 -0.7630 H 1 noname 0.0580 56 H19 -4.4047 2.5426 -1.9127 H 1 noname 0.0580 57 H20 -3.1022 -1.7270 -4.0799 H 1 noname 0.0585 58 H21 -2.1837 -3.3585 -4.3224 H 1 noname 0.0585 59 H22 -3.9105 -4.2636 -5.4521 H 1 noname 0.0454 60 H23 -5.1052 -2.9396 -4.8323 H 1 noname 0.0454 61 H24 -3.7550 -3.6929 -8.0641 H 1 noname 0.0454 62 H25 -5.3755 -3.7381 -7.0965 H 1 noname 0.0454 63 H26 -4.0825 -0.7942 -5.1934 H 1 noname 0.0454 64 H27 -3.4022 -0.5111 -6.9316 H 1 noname 0.0454 65 H28 -4.4219 -1.8581 -9.2585 H 1 noname 0.0579 66 H29 -6.0627 -2.7691 -9.0534 H 1 noname 0.0579 67 H30 -6.2619 -1.0141 -6.0978 H 1 noname 0.0579 68 H31 -5.5074 0.5610 -6.8151 H 1 noname 0.0579 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 30 1 34 29 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 3 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 31 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1