@MOLECULE 50316262 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 0.9161 -1.5536 4.6409 O.2 1 noname -0.2515 2 C1 2.1004 -1.4840 5.0349 C.2 1 noname 0.0526 3 O2 2.8737 -2.5905 5.0474 O.3 1 noname -0.1960 4 N1 2.6023 -0.3111 5.4448 N.3 1 noname -0.0280 5 C2 2.6513 -3.6229 4.0982 C.3 1 noname 0.0710 6 C3 4.0253 -0.2389 5.9158 C.3 1 noname 0.0099 7 C4 1.7341 0.9122 5.4267 C.3 1 noname 0.0099 8 C5 3.6560 -4.7534 4.3295 C.3 1 noname -0.0357 9 C6 2.8293 -3.0636 2.6853 C.3 1 noname -0.0357 10 C7 1.2291 -4.1641 4.2570 C.3 1 noname -0.0357 11 C8 4.3402 0.9467 6.8652 C.3 1 noname -0.0190 12 C9 2.5239 2.2449 5.3631 C.3 1 noname -0.0190 13 C10 3.6106 2.2837 6.4869 C.3 1 noname 0.0498 14 N2 3.1548 2.9259 7.6812 N.3 1 noname 0.0477 15 N3 1.9440 2.9297 8.1760 N.2 1 noname -0.2883 16 C11 3.9613 3.6425 8.4734 C.2 1 noname 0.1132 17 C12 1.8807 3.6662 9.3103 C.2 1 noname 0.0335 18 N4 5.3018 3.8990 8.4245 N.2 1 noname -0.2427 19 C13 3.1766 4.1365 9.4990 C.2 1 noname -0.0167 20 C14 5.9183 4.6695 9.3750 C.2 1 noname 0.0746 21 C15 3.7997 4.9285 10.4784 C.2 1 noname 0.0576 22 N5 5.1219 5.1705 10.3538 N.2 1 noname -0.2583 23 C16 7.3158 4.9630 9.4218 C.2 1 noname -0.0184 24 N6 3.2301 5.3704 11.6116 N.3 1 noname -0.0868 25 C17 7.8837 5.7321 10.5116 C.2 1 noname -0.0118 26 C18 8.1636 4.4887 8.3638 C.2 1 noname -0.0118 27 C19 2.5327 6.6301 11.6766 C.3 1 noname 0.0281 28 C20 3.5429 4.6275 12.8043 C.3 1 noname 0.0281 29 C21 9.2751 6.0331 10.5400 C.2 1 noname -0.0222 30 C22 9.5587 4.7813 8.3769 C.2 1 noname -0.0222 31 C23 2.8727 7.4612 12.9681 C.3 1 noname 0.0599 32 C24 4.3828 5.5286 13.7603 C.3 1 noname 0.0599 33 C25 10.0878 5.5491 9.4622 C.2 1 noname -0.0033 34 O3 3.9843 6.9445 13.7800 O.3 1 noname -0.3786 35 N7 11.3985 5.8276 9.4719 N.3 1 noname -0.1342 36 C26 11.8395 6.9558 10.0450 C.2 1 noname 0.0391 37 O4 11.0282 7.7483 10.5706 O.2 1 noname -0.2744 38 N8 13.1502 7.2343 10.0546 N.3 1 noname -0.0563 39 C27 13.6142 8.4214 10.6577 C.3 1 noname 0.0154 40 C28 15.1372 8.4959 10.5316 C.3 1 noname -0.0358 41 C29 14.4990 8.0725 11.8561 C.3 1 noname -0.0358 42 H1 4.1740 -1.1462 6.5013 H 1 noname 0.0437 43 H2 4.6121 -0.0706 5.0128 H 1 noname 0.0437 44 H3 1.1667 0.8455 4.4984 H 1 noname 0.0437 45 H4 1.2143 0.9073 6.3847 H 1 noname 0.0437 46 H5 3.7914 -4.9057 5.4003 H 1 noname 0.0259 47 H6 3.2809 -5.6711 3.8765 H 1 noname 0.0259 48 H7 4.6114 -4.4887 3.8765 H 1 noname 0.0259 49 H8 2.9185 -3.8873 1.9770 H 1 noname 0.0259 50 H9 1.9651 -2.4525 2.4249 H 1 noname 0.0259 51 H10 3.7311 -2.4525 2.6473 H 1 noname 0.0259 52 H11 0.9911 -4.2547 5.3169 H 1 noname 0.0259 53 H12 0.5250 -3.4798 3.7837 H 1 noname 0.0259 54 H13 1.1580 -5.1434 3.7837 H 1 noname 0.0259 55 H14 3.9458 0.6543 7.8383 H 1 noname 0.0299 56 H15 5.4059 1.1418 6.7452 H 1 noname 0.0299 57 H16 3.0555 2.2438 4.4115 H 1 noname 0.0299 58 H17 1.8105 3.0377 5.5880 H 1 noname 0.0299 59 H18 4.3594 2.9595 6.0736 H 1 noname 0.0528 60 H19 0.9973 3.8393 9.9249 H 1 noname 0.0865 61 H20 7.2527 6.0908 11.3248 H 1 noname 0.0630 62 H21 7.7454 3.9028 7.5454 H 1 noname 0.0630 63 H22 2.9054 7.1887 10.8179 H 1 noname 0.0459 64 H23 1.4801 6.3526 11.7311 H 1 noname 0.0459 65 H24 2.5837 4.4261 13.2814 H 1 noname 0.0459 66 H25 4.1722 3.8006 12.4753 H 1 noname 0.0459 67 H26 9.7028 6.6132 11.3577 H 1 noname 0.0639 68 H27 10.2061 4.4261 7.5752 H 1 noname 0.0639 69 H28 3.2211 8.4376 12.6316 H 1 noname 0.0580 70 H29 2.0069 7.3885 13.6263 H 1 noname 0.0580 71 H30 4.1901 5.1770 14.7739 H 1 noname 0.0580 72 H31 5.4007 5.5372 13.3707 H 1 noname 0.0580 73 H32 12.0541 5.1873 9.0472 H 1 noname 0.1384 74 H33 13.7715 6.5676 9.6192 H 1 noname 0.1326 75 H34 12.7588 9.0646 10.4511 H 1 noname 0.0469 76 H35 15.6028 7.6964 9.9552 H 1 noname 0.0283 77 H36 15.5606 9.5001 10.5114 H 1 noname 0.0283 78 H37 14.5287 8.8154 12.6531 H 1 noname 0.0283 79 H38 14.5708 7.0118 12.0969 H 1 noname 0.0283 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 2 33 27 31 1 34 28 32 1 35 29 33 2 36 30 33 1 37 31 34 1 38 32 34 1 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 38 39 1 44 39 40 1 45 39 41 1 46 40 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 7 45 1 51 8 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 9 51 1 57 10 52 1 58 10 53 1 59 10 54 1 60 11 55 1 61 11 56 1 62 12 57 1 63 12 58 1 64 13 59 1 65 17 60 1 66 25 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 28 65 1 71 28 66 1 72 29 67 1 73 30 68 1 74 31 69 1 75 31 70 1 76 32 71 1 77 32 72 1 78 35 73 1 79 38 74 1 80 39 75 1 81 40 76 1 82 40 77 1 83 41 78 1 84 41 79 1 @SUBSTRUCTURE 1 noname 1