@MOLECULE 50387593 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2065 1.6792 0.0663 O.2 1 noname -0.2725 2 C1 0.9683 1.2738 -0.0679 C.2 1 noname 0.1108 3 N1 1.1804 0.0707 -0.7281 N.3 1 noname -0.0987 4 C2 2.0268 2.0704 0.4651 C.2 1 noname 0.0593 5 C3 2.4821 -0.4102 -0.8408 C.2 1 noname 0.0543 6 C4 0.0963 -0.6368 -1.3996 C.3 1 noname 0.0240 7 C5 1.8605 3.4372 0.9185 C.2 1 noname 0.0143 8 C6 3.3339 1.5387 0.3679 C.2 1 noname 0.0162 9 N2 2.7747 -1.5962 -1.4948 N.2 1 noname -0.2263 10 C7 3.5905 0.3277 -0.2909 C.2 1 noname -0.0026 11 C8 -0.2157 -0.1365 -2.8221 C.3 1 noname -0.0366 12 C9 -1.2940 -0.7642 -0.7402 C.3 1 noname -0.0366 13 C10 2.7505 4.2541 1.6467 C.2 1 noname 0.0291 14 C11 0.8522 4.3424 0.5761 C.2 1 noname -0.0550 15 C12 4.0458 -2.0699 -1.6350 C.2 1 noname 0.0830 16 C13 4.8959 -0.1532 -0.4598 C.2 1 noname 0.0258 17 C14 -1.4322 -0.9778 -3.2030 C.3 1 noname -0.0517 18 C15 -2.2406 -1.0911 -1.9032 C.3 1 noname -0.0517 19 N3 2.2447 5.4983 1.7258 N.2 1 noname -0.2966 20 N4 1.1279 5.5382 1.0883 N.3 1 noname -0.0145 21 N5 5.0762 -1.3345 -1.1238 N.2 1 noname -0.2493 22 N6 4.2784 -3.2317 -2.2609 N.3 1 noname -0.0801 23 C16 6.0383 0.5911 0.0620 C.3 1 noname 0.0386 24 H1 0.6361 -1.5803 -1.3194 H 1 noname 0.0477 25 H2 4.1689 2.0786 0.8143 H 1 noname 0.0639 26 H3 -0.5294 0.9055 -2.7593 H 1 noname 0.0283 27 H4 0.6104 -0.4186 -3.4749 H 1 noname 0.0283 28 H5 -1.2726 -1.6284 -0.0763 H 1 noname 0.0283 29 H6 -1.5719 0.2153 -0.3510 H 1 noname 0.0283 30 H7 3.7028 3.9624 2.0896 H 1 noname 0.0863 31 H8 -0.0395 4.1405 -0.0174 H 1 noname 0.0813 32 H9 -2.0234 -0.4038 -3.9166 H 1 noname 0.0267 33 H10 -1.0782 -1.9747 -3.4657 H 1 noname 0.0267 34 H11 -2.5337 -2.1355 -1.7961 H 1 noname 0.0267 35 H12 -3.0017 -0.3113 -1.9281 H 1 noname 0.0267 36 H13 0.5615 6.3702 1.0039 H 1 noname 0.1747 37 H14 3.5083 -3.8413 -2.4967 H 1 noname 0.1273 38 H15 5.2237 -3.4979 -2.4967 H 1 noname 0.1273 39 H16 6.0149 0.5759 1.1517 H 1 noname 0.0296 40 H17 6.9623 0.1309 -0.2880 H 1 noname 0.0296 41 H18 5.9907 1.6223 -0.2880 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 2 14 8 10 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 18 1 19 13 19 2 20 14 20 1 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 17 18 1 26 19 20 1 27 6 24 1 28 8 25 1 29 11 26 1 30 11 27 1 31 12 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 17 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1