@MOLECULE 222588 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2200 4.5611 3.6276 O.2 1 noname -0.2543 2 C1 0.8421 4.0436 4.0359 C.2 1 noname 0.1210 3 N1 1.6549 4.8035 4.8803 N.3 1 noname -0.1180 4 N2 1.1357 2.7507 3.6196 N.3 1 noname -0.1236 5 C2 1.2403 6.0635 5.1919 C.2 1 noname 0.0128 6 C3 0.3149 2.1842 2.7049 C.2 1 noname -0.0046 7 C4 2.1058 6.7486 6.0880 C.2 1 noname 0.0221 8 C5 0.0603 6.7614 4.7348 C.2 1 noname -0.0159 9 C6 -0.4668 2.8890 1.7050 C.2 1 noname -0.0220 10 C7 0.3027 0.7680 2.8501 C.2 1 noname -0.0220 11 N3 1.7430 8.0122 6.4398 N.2 1 noname -0.2473 12 C8 -0.3088 8.0757 5.1068 C.2 1 noname -0.0194 13 C9 -1.2773 2.1472 0.8271 C.2 1 noname -0.0131 14 C10 -0.5007 0.0270 1.9629 C.2 1 noname -0.0131 15 C11 0.6206 8.6692 6.0026 C.2 1 noname -0.0041 16 C12 -1.2773 0.7208 0.9643 C.2 1 noname -0.0182 17 C13 -2.0701 -0.0107 0.0508 C.2 1 noname 0.0632 18 N4 -2.0219 -1.3564 -0.0389 N.2 1 noname -0.2155 19 N5 -2.9404 0.5962 -0.7989 N.2 1 noname -0.2147 20 C14 -2.7813 -2.0940 -0.8993 C.2 1 noname 0.0800 21 C15 -3.6692 -0.0340 -1.7550 C.2 1 noname 0.0829 22 N6 -2.7976 -3.4346 -0.6753 N.3 1 noname -0.0794 23 C16 -3.6186 -1.4404 -1.8453 C.2 1 noname 0.0711 24 C17 -4.5136 0.8074 -2.6325 C.2 1 noname 0.0587 25 C18 -1.8806 -4.3366 -1.3568 C.3 1 noname 0.0282 26 C19 -3.6202 -3.8602 0.4460 C.3 1 noname 0.0282 27 O2 -4.3218 -2.1245 -2.7728 O.3 1 noname -0.2508 28 O3 -5.7022 0.4871 -2.8494 O.2 1 noname -0.2804 29 N7 -3.9447 2.0427 -3.2610 N.3 1 noname -0.0526 30 C20 -1.2426 -5.3516 -0.3509 C.3 1 noname 0.0599 31 C21 -2.7254 -4.6026 1.4888 C.3 1 noname 0.0599 32 C22 -3.5373 -2.2727 -3.9471 C.3 1 noname 0.0508 33 C23 -4.4050 2.3446 -4.6489 C.3 1 noname 0.0298 34 C24 -2.6323 2.6416 -2.8396 C.3 1 noname 0.0298 35 O4 -1.3644 -4.8524 1.0135 O.3 1 noname -0.3786 36 C25 -4.3342 -3.0480 -4.9983 C.3 1 noname -0.0410 37 C26 -3.2424 2.0319 -5.6524 C.3 1 noname 0.0600 38 C27 -1.5401 2.2094 -3.8643 C.3 1 noname 0.0600 39 O5 -1.9660 2.5802 -5.2034 O.3 1 noname -0.3786 40 H1 2.5227 4.4498 5.2571 H 1 noname 0.1385 41 H2 1.9280 2.2343 3.9739 H 1 noname 0.1385 42 H3 3.0211 6.3175 6.4935 H 1 noname 0.0856 43 H4 -0.6126 6.2497 4.0467 H 1 noname 0.0640 44 H5 -0.4451 3.9749 1.6135 H 1 noname 0.0639 45 H6 0.8912 0.2657 3.6180 H 1 noname 0.0639 46 H7 -1.2076 8.5747 4.7444 H 1 noname 0.0639 47 H8 -1.8789 2.6555 0.0736 H 1 noname 0.0630 48 H9 -0.5209 -1.0595 2.0472 H 1 noname 0.0630 49 H10 0.4642 9.6819 6.3740 H 1 noname 0.0839 50 H11 -2.5015 -4.9030 -2.0509 H 1 noname 0.0459 51 H12 -1.0823 -3.6985 -1.7357 H 1 noname 0.0459 52 H13 -3.9845 -2.9421 0.9070 H 1 noname 0.0459 53 H14 -4.3267 -4.5807 0.0340 H 1 noname 0.0459 54 H15 -1.8354 -6.2659 -0.3778 H 1 noname 0.0580 55 H16 -0.1716 -5.3904 -0.5497 H 1 noname 0.0580 56 H17 -2.6022 -3.9338 2.3406 H 1 noname 0.0580 57 H18 -3.1544 -5.5944 1.6321 H 1 noname 0.0580 58 H19 -3.3798 -1.2611 -4.3212 H 1 noname 0.0569 59 H20 -2.6842 -2.8836 -3.6518 H 1 noname 0.0569 60 H21 -5.2171 1.6473 -4.8550 H 1 noname 0.0459 61 H22 -4.5882 3.4186 -4.6784 H 1 noname 0.0459 62 H23 -2.7487 3.7226 -2.9182 H 1 noname 0.0459 63 H24 -2.3819 2.1888 -1.8803 H 1 noname 0.0459 64 H25 -5.0294 -3.7244 -4.5012 H 1 noname 0.0254 65 H26 -4.8910 -2.3480 -5.6213 H 1 noname 0.0254 66 H27 -3.6497 -3.6238 -5.6213 H 1 noname 0.0254 67 H28 -3.0966 0.9517 -5.6586 H 1 noname 0.0580 68 H29 -3.4616 2.5576 -6.5818 H 1 noname 0.0580 69 H30 -0.6430 2.7970 -3.6687 H 1 noname 0.0580 70 H31 -1.4893 1.1206 -3.8636 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 32 36 1 40 33 37 1 41 34 38 1 42 37 39 1 43 38 39 1 44 3 40 1 45 4 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 15 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 36 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1