@MOLECULE 76961241 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0228 -0.2594 1.0323 O.3 1 noname -0.2765 2 N1 4.2996 -4.5545 -2.3508 N.3 1 noname -0.3038 3 N2 0.0401 -2.2788 -0.5761 N.3 1 noname -0.1284 4 N3 1.4646 -0.9663 1.4615 N.2 1 noname -0.2469 5 C1 1.1271 -2.5160 -2.7043 C.3 1 noname -0.0365 6 C2 0.4075 -1.5716 -1.7393 C.3 1 noname 0.0086 7 C3 2.3814 -3.0755 -2.0301 C.3 1 noname -0.0389 8 C4 3.1010 -4.0199 -2.9951 C.3 1 noname -0.0018 9 C5 -0.8468 -1.0121 -2.4135 C.3 1 noname -0.0494 10 C6 4.9871 -5.4569 -3.2729 C.3 1 noname -0.0046 11 C7 3.9186 -5.2877 -1.1447 C.3 1 noname -0.0046 12 C8 -0.5901 -1.4516 0.2691 C.2 1 noname 0.0219 13 C9 0.1299 -0.7060 1.2485 C.2 1 noname -0.0020 14 C10 5.1729 -5.8472 -0.4704 C.3 1 noname -0.0524 15 C11 5.3858 -4.6896 -4.5352 C.3 1 noname -0.0524 16 C12 -2.0023 -1.2849 0.2225 C.2 1 noname -0.0140 17 C13 -0.5493 0.2372 2.1229 C.2 1 noname 0.0179 18 C14 -2.6791 -0.3704 1.1015 C.2 1 noname 0.0060 19 C15 -1.9623 0.4205 2.0430 C.2 1 noname -0.0251 20 C16 0.2030 0.8859 3.1397 C.2 1 noname -0.0562 21 C17 1.5693 0.5471 3.3396 C.2 1 noname -0.0355 22 C18 2.1781 -0.3928 2.4861 C.2 1 noname -0.0355 23 C19 -4.3667 0.7507 0.0954 C.3 1 noname 0.0423 24 H1 0.4622 -3.3368 -2.9729 H 1 noname 0.0283 25 H2 1.4111 -1.9694 -3.6035 H 1 noname 0.0283 26 H3 1.0725 -0.7508 -1.4707 H 1 noname 0.0465 27 H4 2.0974 -3.6221 -1.1308 H 1 noname 0.0280 28 H5 3.0464 -2.2547 -1.7615 H 1 noname 0.0280 29 H6 2.4360 -4.8407 -3.2637 H 1 noname 0.0430 30 H7 3.3850 -3.4732 -3.8943 H 1 noname 0.0430 31 H8 -0.5516 -3.0092 -0.8151 H 1 noname 0.1285 32 H9 -0.5627 -0.4655 -3.3128 H 1 noname 0.0246 33 H10 -1.5117 -1.8330 -2.6821 H 1 noname 0.0246 34 H11 -1.3594 -0.3393 -1.7260 H 1 noname 0.0246 35 H12 4.3222 -6.2778 -3.5415 H 1 noname 0.0427 36 H13 5.8807 -5.8555 -2.7926 H 1 noname 0.0427 37 H14 3.2536 -6.1086 -1.4133 H 1 noname 0.0427 38 H15 3.4060 -4.6149 -0.4572 H 1 noname 0.0427 39 H16 5.8985 -5.3624 -5.2226 H 1 noname 0.0243 40 H17 4.8889 -6.3939 0.4288 H 1 noname 0.0243 41 H18 5.6855 -6.5200 -1.1579 H 1 noname 0.0243 42 H19 5.8379 -5.0264 -0.2018 H 1 noname 0.0243 43 H20 4.4922 -4.2910 -5.0155 H 1 noname 0.0243 44 H21 6.0508 -3.8688 -4.2666 H 1 noname 0.0243 45 H22 -2.5465 -1.8261 -0.4493 H 1 noname 0.0667 46 H23 -2.4418 1.0946 2.6397 H 1 noname 0.0657 47 H24 -0.2375 1.5947 3.7261 H 1 noname 0.0630 48 H25 2.1029 0.9803 4.0932 H 1 noname 0.0638 49 H26 3.1548 -0.6496 2.6293 H 1 noname 0.0839 50 H27 -5.4516 0.8403 0.0396 H 1 noname 0.0535 51 H28 -3.9731 0.4854 -0.8858 H 1 noname 0.0535 52 H29 -3.9395 1.7018 0.4133 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 23 1 3 2 8 1 4 2 10 1 5 2 11 1 6 6 3 1 7 3 12 1 8 3 31 1 9 4 13 1 10 4 22 2 11 5 6 1 12 5 7 1 13 5 24 1 14 5 25 1 15 6 9 1 16 6 26 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 32 1 23 9 33 1 24 9 34 1 25 10 15 1 26 10 35 1 27 10 36 1 28 11 14 1 29 11 37 1 30 11 38 1 31 12 13 2 32 12 16 1 33 13 17 1 34 14 40 1 35 14 41 1 36 14 42 1 37 15 39 1 38 15 43 1 39 15 44 1 40 16 18 2 41 16 45 1 42 17 19 2 43 17 20 1 44 18 19 1 45 19 46 1 46 20 21 2 47 20 47 1 48 21 22 1 49 21 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 @SUBSTRUCTURE 1 noname 1