@MOLECULE 222601 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.1086 0.9038 5.2149 O.2 1 noname -0.2544 2 C1 2.3412 0.7762 5.0513 C.2 1 noname 0.1202 3 N1 2.8129 0.1955 3.9396 N.3 1 noname -0.1237 4 N2 3.1909 1.2201 5.9875 N.3 1 noname -0.1233 5 C2 1.9632 -0.2484 3.0033 C.2 1 noname -0.0050 6 C3 2.7192 1.8007 7.0993 C.2 1 noname -0.0057 7 C4 2.3494 -1.3722 2.2048 C.2 1 noname -0.0221 8 C5 0.7067 0.4220 2.8440 C.2 1 noname -0.0221 9 C6 3.6006 2.2612 8.0705 C.2 1 noname -0.0199 10 C7 1.3485 1.9426 7.2813 C.2 1 noname -0.0199 11 C8 1.4436 -1.8462 1.2145 C.2 1 noname -0.0136 12 C9 -0.1886 -0.0627 1.8506 C.2 1 noname -0.0136 13 C10 3.1113 2.8635 9.2237 C.2 1 noname -0.0103 14 C11 0.8592 2.5450 8.4345 C.2 1 noname -0.0103 15 C12 0.1722 -1.2052 1.0308 C.2 1 noname -0.0183 16 C13 1.7406 3.0054 9.4057 C.2 1 noname -0.0112 17 C14 -0.7015 -1.7256 0.0372 C.2 1 noname 0.0538 18 C15 1.2513 3.6077 10.5588 C.2 1 noname 0.0067 19 N3 -1.9251 -1.1457 -0.1025 N.2 1 noname -0.2229 20 N4 -0.4353 -2.7629 -0.8267 N.2 1 noname -0.2476 21 O2 0.0186 3.7354 10.7225 O.2 1 noname -0.2978 22 N5 2.1010 4.0516 11.4951 N.3 1 noname -0.0883 23 C16 -2.8191 -1.5329 -1.0513 C.2 1 noname 0.0687 24 C17 -1.2934 -3.2288 -1.7882 C.2 1 noname 0.0402 25 N6 -3.9011 -0.7384 -1.1431 N.3 1 noname -0.0809 26 C18 -2.5530 -2.6107 -1.9493 C.2 1 noname 0.0397 27 C19 -5.1288 -1.0436 -0.4368 C.3 1 noname 0.0282 28 C20 -3.6671 0.5615 -1.7277 C.3 1 noname 0.0282 29 O3 -3.4411 -3.0098 -2.8844 O.3 1 noname -0.2606 30 C21 -5.8202 0.2302 0.2088 C.3 1 noname 0.0599 31 C22 -3.8614 1.6565 -0.6370 C.3 1 noname 0.0599 32 C23 -3.2181 -2.2888 -4.0873 C.3 1 noname 0.0425 33 O4 -4.9877 1.4464 0.2896 O.3 1 noname -0.3786 34 H1 3.8089 0.0924 3.8073 H 1 noname 0.1385 35 H2 4.1869 1.1169 5.8553 H 1 noname 0.1385 36 H3 3.3147 -1.8577 2.3481 H 1 noname 0.0639 37 H4 0.4389 1.2787 3.4625 H 1 noname 0.0639 38 H5 4.6755 2.1499 7.9277 H 1 noname 0.0639 39 H6 0.6573 1.5816 6.5197 H 1 noname 0.0639 40 H7 1.7234 -2.6998 0.5971 H 1 noname 0.0630 41 H8 -1.1471 0.4391 1.7181 H 1 noname 0.0630 42 H9 3.8025 3.2246 9.9852 H 1 noname 0.0631 43 H10 -0.2157 2.6562 8.5772 H 1 noname 0.0631 44 H11 2.8262 3.4436 11.8480 H 1 noname 0.1274 45 H12 2.0162 4.9942 11.8480 H 1 noname 0.1274 46 H13 -0.9821 -4.0692 -2.4087 H 1 noname 0.0869 47 H14 -5.7950 -1.4231 -1.2116 H 1 noname 0.0459 48 H15 -4.8130 -1.6955 0.3777 H 1 noname 0.0459 49 H16 -2.6187 0.5627 -2.0260 H 1 noname 0.0459 50 H17 -4.4474 0.6885 -2.4781 H 1 noname 0.0459 51 H18 -6.6368 0.5155 -0.4545 H 1 noname 0.0580 52 H19 -6.0251 -0.0166 1.2505 H 1 noname 0.0580 53 H20 -2.9781 1.6188 0.0005 H 1 noname 0.0580 54 H21 -4.1146 2.5767 -1.1636 H 1 noname 0.0580 55 H22 -3.0659 -2.9897 -4.9081 H 1 noname 0.0535 56 H23 -4.0837 -1.6617 -4.3007 H 1 noname 0.0535 57 H24 -2.3335 -1.6617 -3.9763 H 1 noname 0.0535 @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 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 33 1 37 3 34 1 38 4 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 14 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1