@MOLECULE 71587179 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6420 3.4905 0.6377 O.2 1 noname -0.2976 2 O2 -4.8346 -1.3237 0.7465 O.2 1 noname -0.2983 3 O3 3.6582 0.3992 -1.8764 O.3 1 noname -0.2182 4 O4 4.0338 2.1028 -0.4519 O.2 1 noname -0.2583 5 O5 -4.4893 4.4867 1.5956 O.3 1 noname -0.2182 6 O6 -6.2916 3.4525 0.7268 O.2 1 noname -0.2583 7 N1 1.1787 0.1076 -0.5575 N.3 1 noname 0.0672 8 N2 -3.0161 2.2733 0.6528 N.3 1 noname 0.0713 9 C1 -0.7824 -1.2352 -0.2026 C.2 1 noname -0.0363 10 C2 -0.1431 0.0276 -0.2050 C.2 1 noname 0.0074 11 C3 -0.0391 -2.4360 -0.5729 C.3 1 noname 0.0083 12 C4 -0.8387 1.2296 0.1841 C.2 1 noname -0.0025 13 C5 -2.2352 1.1534 0.4468 C.2 1 noname 0.0250 14 C6 -2.8718 -0.1377 0.4516 C.2 1 noname -0.0128 15 C7 -0.1596 -2.6656 -2.0808 C.3 1 noname -0.0495 16 C8 -2.1484 -1.3260 0.1616 C.2 1 noname -0.0050 17 C9 0.6193 -3.9240 -2.4689 C.3 1 noname -0.0558 18 C10 -0.0840 2.4414 0.2499 C.2 1 noname 0.0762 19 C11 -4.2681 -0.2098 0.7186 C.2 1 noname 0.0731 20 C12 1.9023 1.2779 -0.5438 C.2 1 noname 0.0563 21 C13 1.2854 2.4768 -0.1162 C.2 1 noname 0.0672 22 C14 -4.3685 2.2246 0.8888 C.2 1 noname 0.0568 23 C15 -5.0272 0.9705 0.9539 C.2 1 noname 0.0665 24 C16 0.4988 -4.1537 -3.9767 C.3 1 noname -0.0654 25 C17 3.2322 1.2819 -0.9480 C.2 1 noname 0.0968 26 C18 -5.0888 3.4006 1.0631 C.2 1 noname 0.0968 27 H1 -0.4480 -3.2949 -0.0408 H 1 noname 0.0316 28 H2 1.0105 -2.3100 -0.3073 H 1 noname 0.0316 29 H3 -1.2092 -2.7917 -2.3464 H 1 noname 0.0270 30 H4 0.2492 -1.8067 -2.6129 H 1 noname 0.0270 31 H5 -2.6080 -2.2350 0.2151 H 1 noname 0.0633 32 H6 1.6294 -0.7063 -0.8320 H 1 noname 0.0637 33 H7 0.2105 -4.7830 -1.9367 H 1 noname 0.0264 34 H8 1.6689 -3.7980 -2.2033 H 1 noname 0.0264 35 H9 -2.5859 3.1424 0.6296 H 1 noname 0.0637 36 H10 1.8142 3.3479 -0.0722 H 1 noname 0.0672 37 H11 -6.0236 0.9157 1.1650 H 1 noname 0.0672 38 H12 1.0537 -5.0502 -4.2532 H 1 noname 0.0230 39 H13 -0.5508 -4.2797 -4.2423 H 1 noname 0.0230 40 H14 0.9076 -3.2948 -4.5089 H 1 noname 0.0230 41 H15 4.5851 0.0813 -1.8613 H 1 noname 0.2216 42 H16 -4.7859 5.3850 1.3395 H 1 noname 0.2216 @BOND 1 1 18 2 2 2 19 2 3 3 25 1 4 3 41 1 5 4 25 2 6 5 26 1 7 5 42 1 8 6 26 2 9 7 10 1 10 7 20 1 11 7 32 1 12 8 13 1 13 8 22 1 14 8 35 1 15 9 10 1 16 9 11 1 17 9 16 2 18 10 12 2 19 11 15 1 20 11 27 1 21 11 28 1 22 12 13 1 23 12 18 1 24 13 14 2 25 14 16 1 26 14 19 1 27 15 17 1 28 15 29 1 29 15 30 1 30 16 31 1 31 17 24 1 32 17 33 1 33 17 34 1 34 18 21 1 35 19 23 1 36 20 21 2 37 20 25 1 38 21 36 1 39 22 23 2 40 22 26 1 41 23 37 1 42 24 38 1 43 24 39 1 44 24 40 1 @SUBSTRUCTURE 1 noname 1