@MOLECULE 102196884 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -7.4140 -1.9276 1.4803 S 1 noname -0.1204 2 O1 -1.7931 -0.4701 0.0409 O.3 1 noname -0.2666 3 O2 -7.7579 -3.3973 0.9333 O.2 1 noname -0.1987 4 O3 -7.5117 -1.8918 3.0819 O.2 1 noname -0.1987 5 O4 -2.2214 -6.6538 1.6995 O.2 1 noname -0.2520 6 N1 -1.2048 -3.1025 0.2070 N.3 1 noname 0.0818 7 N2 0.5924 -5.9842 0.6540 N.3 1 noname 0.0091 8 N3 1.5536 -5.2316 0.1929 N.2 1 noname -0.2894 9 N4 -8.4987 -0.7476 0.7579 N.3 1 noname -0.0006 10 N5 -2.7646 -4.5231 1.2390 N.2 1 noname -0.1553 11 N6 -12.1544 -0.1649 1.1583 N.3 1 noname -0.3080 12 C1 -0.2377 -4.0219 0.3356 C.2 1 noname 0.0595 13 C2 1.1045 -3.9818 -0.0128 C.2 1 noname 0.0449 14 C3 -0.5398 -5.2783 0.8173 C.2 1 noname -0.0286 15 C4 1.8670 -2.8170 -0.5008 C.3 1 noname 0.0521 16 C5 -2.4643 -3.2955 0.7066 C.2 1 noname 0.0287 17 C6 -3.4190 -2.2422 0.6840 C.2 1 noname 0.0231 18 C7 -5.7552 -1.5154 1.0217 C.2 1 noname 0.0137 19 C8 2.3595 -3.0249 -1.9417 C.3 1 noname -0.0505 20 C9 -4.7620 -2.5109 1.0655 C.2 1 noname 0.0447 21 C10 -1.8507 -5.5304 1.2886 C.2 1 noname 0.1190 22 C11 -3.0727 -0.8932 0.3416 C.2 1 noname 0.0497 23 C12 -9.8493 -0.9672 1.2690 C.3 1 noname 0.0262 24 C13 -10.8026 0.0549 0.6466 C.3 1 noname 0.0115 25 C14 -5.4238 -0.2136 0.6046 C.2 1 noname 0.0279 26 C15 -4.0931 0.0907 0.2567 C.2 1 noname 0.0017 27 C16 0.7399 -7.3688 0.8958 C.3 1 noname -0.0274 28 C17 3.1416 -1.7910 -2.3964 C.3 1 noname -0.0650 29 C18 -13.0654 0.8118 0.5635 C.3 1 noname -0.0136 30 C19 -12.5934 -1.5154 0.8108 C.3 1 noname -0.0136 31 C20 -0.9681 -0.1905 1.1952 C.3 1 noname 0.0506 32 C21 0.4170 0.2668 0.7332 C.3 1 noname -0.0410 33 H1 1.2391 -1.9272 -0.4562 H 1 noname 0.0332 34 H2 2.7705 -2.6782 0.0929 H 1 noname 0.0332 35 H3 -0.9557 -2.2820 -0.2339 H 1 noname 0.0653 36 H4 1.5038 -3.1755 -2.6000 H 1 noname 0.0267 37 H5 3.0072 -3.9006 -1.9816 H 1 noname 0.0267 38 H6 -5.0415 -3.4494 1.3841 H 1 noname 0.0647 39 H7 -10.1766 -1.9741 1.0100 H 1 noname 0.0455 40 H8 -9.8507 -0.8523 2.3530 H 1 noname 0.0455 41 H9 -8.4965 -0.8598 -0.2579 H 1 noname 0.1443 42 H10 -10.8012 -0.0600 -0.4373 H 1 noname 0.0444 43 H11 -10.4753 1.0618 0.9057 H 1 noname 0.0444 44 H12 -6.1457 0.5215 0.5649 H 1 noname 0.0640 45 H13 -3.8773 1.0496 -0.0504 H 1 noname 0.0650 46 H14 1.0023 -7.8741 -0.0337 H 1 noname 0.0453 47 H15 -0.1979 -7.7730 1.2769 H 1 noname 0.0453 48 H16 1.5291 -7.5272 1.6308 H 1 noname 0.0453 49 H17 3.4908 -1.9384 -3.4183 H 1 noname 0.0230 50 H18 2.4939 -0.9152 -2.3565 H 1 noname 0.0230 51 H19 3.9972 -1.6403 -1.7381 H 1 noname 0.0230 52 H20 -14.0732 0.6479 0.9450 H 1 noname 0.0394 53 H21 -13.0640 0.6969 -0.5204 H 1 noname 0.0394 54 H22 -12.7381 1.8187 0.8226 H 1 noname 0.0394 55 H23 -13.6012 -1.6793 1.1922 H 1 noname 0.0394 56 H24 -12.5920 -1.6303 -0.2732 H 1 noname 0.0394 57 H25 -11.9142 -2.2436 1.2542 H 1 noname 0.0394 58 H26 -1.4308 0.5967 1.7904 H 1 noname 0.0568 59 H27 -0.8702 -1.0926 1.7990 H 1 noname 0.0568 60 H28 1.0389 0.4776 1.6032 H 1 noname 0.0254 61 H29 0.3191 1.1690 0.1294 H 1 noname 0.0254 62 H30 0.8797 -0.5204 0.1380 H 1 noname 0.0254 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 18 1 5 2 22 1 6 2 31 1 7 5 21 2 8 6 12 1 9 6 16 1 10 6 35 1 11 7 8 1 12 7 14 1 13 7 27 1 14 8 13 2 15 9 23 1 16 9 41 1 17 10 16 2 18 10 21 1 19 11 24 1 20 11 29 1 21 11 30 1 22 12 13 1 23 12 14 2 24 13 15 1 25 14 21 1 26 15 19 1 27 15 33 1 28 15 34 1 29 16 17 1 30 17 20 1 31 17 22 2 32 18 20 2 33 18 25 1 34 19 28 1 35 19 36 1 36 19 37 1 37 20 38 1 38 22 26 1 39 23 24 1 40 23 39 1 41 23 40 1 42 24 42 1 43 24 43 1 44 25 26 2 45 25 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 55 1 57 30 56 1 58 30 57 1 59 31 32 1 60 31 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 32 62 1 @SUBSTRUCTURE 1 noname 1