@MOLECULE 174504 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.2028 3.3286 -1.1152 O.3 1 noname -0.3783 2 C1 4.1668 3.6912 -0.1545 C.3 1 noname 0.0625 3 C2 4.7958 2.5720 -2.3087 C.3 1 noname 0.0600 4 C3 3.3639 2.4312 0.2995 C.3 1 noname 0.0380 5 C4 3.6412 1.5520 -2.0575 C.3 1 noname 0.0299 6 N1 3.6031 1.3019 -0.6344 N.3 1 noname -0.0528 7 C5 3.7086 2.2548 1.7979 C.3 1 noname -0.0468 8 C6 3.8382 0.0108 -0.2570 C.2 1 noname 0.0954 9 N2 4.8967 -0.7083 -0.7429 N.2 1 noname -0.2300 10 N3 3.0238 -0.5640 0.6549 N.2 1 noname -0.2366 11 C7 5.1874 -1.9468 -0.2799 C.2 1 noname 0.0514 12 C8 3.2138 -1.8065 1.1473 C.2 1 noname 0.0567 13 N4 6.2960 -2.6186 -0.7465 N.2 1 noname -0.2041 14 C9 4.3537 -2.5500 0.7192 C.2 1 noname -0.0114 15 N5 2.2051 -2.2598 1.9807 N.3 1 noname -0.0852 16 C10 6.6534 -3.8645 -0.3010 C.2 1 noname 0.0301 17 C11 4.7137 -3.8452 1.1806 C.2 1 noname -0.0134 18 C12 2.3104 -2.2452 3.4416 C.3 1 noname 0.0365 19 C13 0.9503 -2.6641 1.3549 C.3 1 noname 0.0284 20 C14 7.7847 -4.4897 -0.8124 C.2 1 noname -0.0390 21 C15 5.8656 -4.5137 0.6831 C.2 1 noname -0.0099 22 C16 0.9994 -1.7915 4.1528 C.3 1 noname 0.0625 23 C17 3.4615 -1.3285 3.8608 C.3 1 noname -0.0469 24 C18 -0.2172 -1.7800 1.8725 C.3 1 noname 0.0599 25 C19 8.8623 -3.7279 -1.2489 C.2 1 noname -0.0145 26 C20 7.8383 -5.8766 -0.8872 C.2 1 noname -0.0223 27 O2 -0.0368 -1.2852 3.2521 O.3 1 noname -0.3783 28 C21 9.9936 -4.3531 -1.7603 C.2 1 noname -0.0099 29 C22 8.9696 -6.5018 -1.3985 C.2 1 noname -0.0197 30 C23 10.0472 -5.7401 -1.8351 C.2 1 noname 0.0182 31 C24 11.1255 -3.5530 -2.2188 C.3 1 noname 0.0234 32 O3 11.1459 -6.3473 -2.3317 O.3 1 noname -0.2743 33 N6 10.9576 -3.2389 -3.6368 N.3 1 noname -0.3098 34 C25 12.0612 -6.6059 -1.2773 C.3 1 noname 0.0423 35 C26 12.0910 -2.4377 -4.0959 C.3 1 noname 0.0072 36 C27 11.9153 -2.1089 -5.5798 C.3 1 noname -0.0363 37 C28 11.5982 -1.0525 -4.5194 C.3 1 noname -0.0363 38 H1 4.7026 4.0731 0.7145 H 1 noname 0.0582 39 H2 3.4829 4.3400 -0.7016 H 1 noname 0.0582 40 H3 4.4083 3.3266 -2.9933 H 1 noname 0.0580 41 H4 5.6776 1.9915 -2.5798 H 1 noname 0.0580 42 H5 2.2780 2.4669 0.2130 H 1 noname 0.0493 43 H6 2.6944 2.0323 -2.3046 H 1 noname 0.0459 44 H7 3.9090 0.6036 -2.5232 H 1 noname 0.0459 45 H8 3.7633 1.1925 2.0355 H 1 noname 0.0247 46 H9 4.6700 2.7239 2.0072 H 1 noname 0.0247 47 H10 2.9353 2.7239 2.4062 H 1 noname 0.0247 48 H11 4.0939 -4.3358 1.9311 H 1 noname 0.0632 49 H12 2.5140 -3.2855 3.6954 H 1 noname 0.0492 50 H13 1.0753 -2.4588 0.2918 H 1 noname 0.0459 51 H14 0.7700 -3.6837 1.6955 H 1 noname 0.0459 52 H15 6.1390 -5.5035 1.0487 H 1 noname 0.0645 53 H16 0.5582 -2.6814 4.6016 H 1 noname 0.0582 54 H17 1.2576 -0.9367 4.7778 H 1 noname 0.0582 55 H18 3.5146 -1.2862 4.9487 H 1 noname 0.0247 56 H19 4.3994 -1.7193 3.4662 H 1 noname 0.0247 57 H20 3.2905 -0.3269 3.4662 H 1 noname 0.0247 58 H21 -0.2284 -0.8822 1.2545 H 1 noname 0.0580 59 H22 -1.0981 -2.4201 1.9198 H 1 noname 0.0580 60 H23 8.8203 -2.6403 -1.1903 H 1 noname 0.0634 61 H24 6.9933 -6.4740 -0.5448 H 1 noname 0.0630 62 H25 9.0117 -7.5894 -1.4571 H 1 noname 0.0650 63 H26 11.0808 -2.6071 -1.6791 H 1 noname 0.0479 64 H27 12.0100 -4.1850 -2.1387 H 1 noname 0.0479 65 H28 10.1790 -3.5302 -4.2104 H 1 noname 0.1228 66 H29 12.1727 -7.6826 -1.1488 H 1 noname 0.0535 67 H30 13.0288 -6.1669 -1.5202 H 1 noname 0.0535 68 H31 11.6846 -6.1669 -0.3534 H 1 noname 0.0535 69 H32 12.8813 -2.8379 -3.4608 H 1 noname 0.0464 70 H33 12.8366 -1.9526 -6.1409 H 1 noname 0.0283 71 H34 11.0522 -2.5644 -6.0652 H 1 noname 0.0283 72 H35 10.5393 -0.8563 -4.3506 H 1 noname 0.0283 73 H36 12.3238 -0.2445 -4.4263 H 1 noname 0.0283 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 37 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 7 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 29 62 1 68 31 63 1 69 31 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1