@MOLECULE 71587922 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.9074 0.7387 1.7041 O.3 1 noname -0.3959 2 O2 0.1642 -6.5348 0.1208 O.3 1 noname -0.2852 3 N1 -0.4804 0.9737 1.2136 N.3 1 noname -0.2874 4 N2 -1.8078 -1.5627 -1.1201 N.3 1 noname -0.0794 5 C1 0.9379 0.4285 1.3946 C.3 1 noname 0.0203 6 C2 1.0762 2.1340 -0.5239 C.3 1 noname -0.0106 7 C3 1.9244 1.1314 0.3585 C.3 1 noname 0.0046 8 C4 -0.9798 0.6663 -0.1984 C.3 1 noname 0.0494 9 C5 -0.0451 1.3294 -1.2759 C.3 1 noname -0.0250 10 C6 0.9871 -1.1186 1.2378 C.3 1 noname 0.0259 11 C7 -0.4969 2.4666 1.4705 C.3 1 noname 0.0206 12 C8 0.3527 3.2025 0.3754 C.2 1 noname -0.0673 13 C9 -0.9573 -0.8059 -0.3914 C.2 1 noname -0.1116 14 C10 -0.0082 -1.6089 0.2547 C.2 1 noname -0.0361 15 C11 3.1752 1.7548 1.0349 C.3 1 noname 0.0481 16 C12 -0.3076 -2.9175 -0.0935 C.2 1 noname -0.0232 17 C13 0.4462 4.5212 0.2306 C.2 1 noname -0.0763 18 C14 -1.4265 -2.8492 -0.9696 C.2 1 noname -0.0946 19 C15 0.2650 -4.1574 0.3216 C.2 1 noname -0.0065 20 C16 1.2570 5.0704 -0.8115 C.3 1 noname -0.0466 21 C17 -2.0548 -4.0185 -1.4745 C.2 1 noname -0.0329 22 C18 -0.3493 -5.3274 -0.1970 C.2 1 noname 0.0076 23 C19 -1.5012 -5.2614 -1.0498 C.2 1 noname -0.0173 24 H1 1.2270 0.5763 2.4396 H 1 noname 0.0474 25 H2 1.7031 2.6265 -1.2683 H 1 noname 0.0354 26 H3 2.3747 0.4119 -0.3345 H 1 noname 0.0348 27 H4 -2.0024 1.0318 -0.3418 H 1 noname 0.0532 28 H5 -0.6295 2.0113 -1.8936 H 1 noname 0.0293 29 H6 0.4380 0.5679 -1.8881 H 1 noname 0.0293 30 H7 0.8045 -1.5878 2.2045 H 1 noname 0.0333 31 H8 1.9854 -1.4720 0.9794 H 1 noname 0.0333 32 H9 -1.5242 2.8295 1.4381 H 1 noname 0.0478 33 H10 -0.1119 2.7293 2.4558 H 1 noname 0.0478 34 H11 2.8604 2.5100 1.7551 H 1 noname 0.0567 35 H12 3.8062 2.2173 0.2758 H 1 noname 0.0567 36 H13 -2.5528 -1.2415 -1.6518 H 1 noname 0.1525 37 H14 -0.0455 5.1227 0.8442 H 1 noname 0.0573 38 H15 4.6969 1.1322 2.1310 H 1 noname 0.2100 39 H16 1.0659 -4.2001 0.9518 H 1 noname 0.0657 40 H17 0.6369 5.6736 -1.4747 H 1 noname 0.0273 41 H18 1.7160 4.2612 -1.3795 H 1 noname 0.0273 42 H19 2.0362 5.6951 -0.3747 H 1 noname 0.0273 43 H20 -2.8557 -3.9716 -2.1044 H 1 noname 0.0643 44 H21 -1.9368 -6.1295 -1.3613 H 1 noname 0.0650 45 H22 0.9419 -6.4155 0.7051 H 1 noname 0.2181 @BOND 1 1 15 1 2 1 38 1 3 2 22 1 4 2 45 1 5 3 5 1 6 3 8 1 7 3 11 1 8 4 13 1 9 4 18 1 10 4 36 1 11 5 7 1 12 5 10 1 13 5 24 1 14 6 7 1 15 6 9 1 16 6 12 1 17 6 25 1 18 7 15 1 19 7 26 1 20 8 9 1 21 8 13 1 22 8 27 1 23 9 28 1 24 9 29 1 25 10 14 1 26 10 30 1 27 10 31 1 28 11 12 1 29 11 32 1 30 11 33 1 31 12 17 2 32 13 14 2 33 14 16 1 34 15 34 1 35 15 35 1 36 16 18 2 37 16 19 1 38 17 20 1 39 17 37 1 40 18 21 1 41 19 22 2 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 23 2 47 21 43 1 48 22 23 1 49 23 44 1 @SUBSTRUCTURE 1 noname 1