@MOLECULE 111637 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 3.3198 -7.0109 2.0639 O.2 1 noname -0.2977 2 C1 2.7627 -6.2694 2.9020 C.2 1 noname 0.0369 3 N1 2.4806 -4.9975 2.5885 N.3 1 noname -0.0783 4 C2 2.4194 -6.7892 4.2224 C.3 1 noname 0.0095 5 C3 1.8287 -4.1300 3.5690 C.3 1 noname 0.0272 6 C4 0.4649 -3.6353 2.9792 C.3 1 noname 0.0204 7 C5 2.8447 -3.0267 3.9996 C.3 1 noname -0.0348 8 N2 0.2434 -2.2063 3.0609 N.3 1 noname -0.0890 9 C6 2.3127 -1.5826 4.2538 C.3 1 noname -0.0384 10 C7 -0.3054 -1.4803 2.0409 C.2 1 noname 0.0559 11 C8 0.7647 -1.4550 4.1774 C.3 1 noname 0.0047 12 N3 0.5833 -0.8200 1.2284 N.2 1 noname -0.2412 13 C9 -1.7136 -1.3089 1.8732 C.2 1 noname 0.0212 14 C10 0.1893 0.0542 0.2618 C.2 1 noname 0.0407 15 C11 -2.5930 -1.9363 2.6030 C.1 1 noname -0.0116 16 C12 -2.1052 -0.3914 0.8665 C.2 1 noname 0.0305 17 N4 -1.1537 0.2470 0.1188 N.2 1 noname -0.2627 18 C13 -3.3802 -2.5222 3.2737 C.1 1 noname -0.0264 19 C14 -3.5213 -0.1279 0.6279 C.3 1 noname 0.0410 20 C15 -4.2234 -3.1537 3.9960 C.2 1 noname -0.0258 21 C16 -3.7687 -4.1538 4.9020 C.2 1 noname 0.0130 22 C17 -5.6170 -2.8485 3.8868 C.2 1 noname -0.0243 23 N5 -4.7168 -4.8053 5.6581 N.2 1 noname -0.2633 24 C18 -6.5782 -3.5409 4.6842 C.2 1 noname -0.0315 25 C19 -6.0757 -4.5322 5.5753 C.2 1 noname 0.0173 26 N6 -6.9312 -5.2145 6.3488 N.3 1 noname -0.1209 27 H1 2.7463 -4.7069 1.6584 H 1 noname 0.1313 28 H2 2.4260 -7.8789 4.1969 H 1 noname 0.0324 29 H3 3.1492 -6.4384 4.9520 H 1 noname 0.0324 30 H4 1.4266 -6.4384 4.5041 H 1 noname 0.0324 31 H5 1.5898 -4.7038 4.4644 H 1 noname 0.0482 32 H6 0.4868 -3.8382 1.9085 H 1 noname 0.0451 33 H7 -0.3248 -4.0606 3.5985 H 1 noname 0.0451 34 H8 3.2230 -3.3583 4.9666 H 1 noname 0.0283 35 H9 3.5243 -2.9280 3.1532 H 1 noname 0.0283 36 H10 2.5784 -1.3445 5.2838 H 1 noname 0.0280 37 H11 2.7002 -0.9744 3.4365 H 1 noname 0.0280 38 H12 0.5266 -0.4145 3.9565 H 1 noname 0.0435 39 H13 0.3466 -1.9337 5.0629 H 1 noname 0.0435 40 H14 0.9129 0.5739 -0.3663 H 1 noname 0.1062 41 H15 -4.0388 -0.0317 1.5823 H 1 noname 0.0296 42 H16 -3.6283 0.7972 0.0616 H 1 noname 0.0296 43 H17 -3.9539 -0.9527 0.0616 H 1 noname 0.0296 44 H18 -2.7165 -4.4152 5.0144 H 1 noname 0.0853 45 H19 -5.9498 -2.0804 3.1888 H 1 noname 0.0637 46 H20 -7.6440 -3.3232 4.6159 H 1 noname 0.0656 47 H21 -7.7990 -4.7878 6.6403 H 1 noname 0.1257 48 H22 -6.7082 -6.1555 6.6403 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 9 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 14 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1