@MOLECULE 115980 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.2758 3.2353 0.6055 O.2 1 noname -0.2946 2 C1 2.1595 3.3508 0.0550 C.2 1 noname 0.0160 3 N1 1.8642 4.5338 -0.8125 N.3 1 noname -0.0659 4 C2 1.1265 2.3276 0.2537 C.2 1 noname -0.0086 5 C3 2.9523 5.5031 -0.6268 C.3 1 noname 0.0322 6 C4 0.7068 5.3985 -0.4699 C.3 1 noname 0.0087 7 C5 1.4893 0.9957 -0.0910 C.2 1 noname -0.0069 8 C6 -0.1414 2.6923 0.8032 C.2 1 noname -0.0110 9 C7 2.6120 6.3696 0.6026 C.3 1 noname 0.0685 10 C8 1.0854 6.3611 0.6646 C.3 1 noname -0.0124 11 C9 0.5152 -0.0128 0.1051 C.2 1 noname -0.0240 12 C10 2.8115 0.6819 -0.6247 C.3 1 noname 0.0087 13 C11 -1.1071 1.6703 0.9715 C.2 1 noname -0.0274 14 O2 3.1263 5.7415 1.7715 O.3 1 noname -0.3916 15 C12 -0.7864 0.2994 0.6268 C.2 1 noname -0.0146 16 C13 -1.7660 -0.7574 0.8272 C.2 1 noname 0.0474 17 N2 -2.9970 -0.3312 1.2734 N.2 1 noname -0.2232 18 C14 -1.5645 -2.1730 0.6186 C.2 1 noname 0.0397 19 C15 -4.0501 -1.1518 1.5412 C.2 1 noname 0.0453 20 C16 -0.4931 -2.8402 0.2042 C.1 1 noname -0.0102 21 C17 -2.6651 -3.0002 0.9003 C.2 1 noname 0.0368 22 N3 -3.8435 -2.4850 1.3420 N.2 1 noname -0.2318 23 C18 0.4509 -3.4953 -0.1670 C.1 1 noname -0.0269 24 C19 -2.5407 -4.4430 0.7149 C.3 1 noname 0.0467 25 C20 1.4999 -4.2034 -0.5786 C.2 1 noname -0.0258 26 C21 -2.7886 -5.1518 2.0480 C.3 1 noname -0.0597 27 C22 2.6635 -3.5321 -1.0698 C.2 1 noname 0.0129 28 C23 1.4975 -5.6373 -0.5415 C.2 1 noname -0.0243 29 N4 3.7270 -4.3132 -1.4839 N.2 1 noname -0.2633 30 C24 2.6068 -6.4232 -0.9741 C.2 1 noname -0.0315 31 C25 3.7320 -5.6924 -1.4513 C.2 1 noname 0.0173 32 N5 4.8154 -6.3565 -1.8765 N.3 1 noname -0.1209 33 H1 3.8431 4.9211 -0.3904 H 1 noname 0.0462 34 H2 2.9401 6.1483 -1.5053 H 1 noname 0.0462 35 H3 0.5103 6.0039 -1.3548 H 1 noname 0.0436 36 H4 -0.0640 4.7316 -0.0837 H 1 noname 0.0436 37 H5 -0.3656 3.7209 1.0858 H 1 noname 0.0631 38 H6 3.0569 7.3646 0.6015 H 1 noname 0.0614 39 H7 0.7298 7.3571 0.4006 H 1 noname 0.0306 40 H8 0.7870 5.9088 1.6103 H 1 noname 0.0306 41 H9 0.7703 -1.0417 -0.1486 H 1 noname 0.0632 42 H10 3.5061 0.5171 0.1990 H 1 noname 0.0280 43 H11 2.7523 -0.2187 -1.2358 H 1 noname 0.0280 44 H12 3.1633 1.5131 -1.2358 H 1 noname 0.0280 45 H13 -2.0889 1.9367 1.3631 H 1 noname 0.0629 46 H14 3.0811 4.7880 1.6687 H 1 noname 0.2104 47 H15 -5.0050 -0.7633 1.8953 H 1 noname 0.1061 48 H16 -3.3443 -4.7284 0.0360 H 1 noname 0.0329 49 H17 -1.5023 -4.6209 0.4356 H 1 noname 0.0329 50 H18 -2.7605 -6.2308 1.8966 H 1 noname 0.0234 51 H19 -2.0160 -4.8647 2.7613 H 1 noname 0.0234 52 H20 -3.7660 -4.8647 2.4359 H 1 noname 0.0234 53 H21 2.7382 -2.4462 -1.1275 H 1 noname 0.0853 54 H22 0.6129 -6.1530 -0.1677 H 1 noname 0.0637 55 H23 2.5955 -7.5127 -0.9421 H 1 noname 0.0656 56 H24 4.7666 -7.3525 -2.0367 H 1 noname 0.1257 57 H25 5.6808 -5.8610 -2.0367 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 10 1 15 11 15 2 16 13 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 14 46 1 50 19 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1