@MOLECULE 151019 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 0.2835 -2.8122 -1.6198 O.3 1 noname -0.3727 2 C1 -1.0664 -2.2406 -1.5668 C.3 1 noname 0.0684 3 C2 0.5912 -4.1655 -1.1507 C.3 1 noname 0.0684 4 C3 -2.0349 -2.9073 -0.5364 C.3 1 noname 0.0322 5 C4 -1.7085 -2.3536 -2.9582 C.3 1 noname -0.0374 6 C5 -0.6442 -4.9894 -0.6995 C.3 1 noname 0.0322 7 C6 1.3544 -4.9457 -2.2234 C.3 1 noname -0.0374 8 N1 -1.4889 -4.0977 0.0685 N.3 1 noname -0.0564 9 C7 -1.6702 -4.3266 1.4036 C.2 1 noname 0.0822 10 N2 -0.5458 -4.6328 2.0853 N.2 1 noname -0.2686 11 N3 -2.8336 -4.2513 2.1099 N.2 1 noname -0.2607 12 C8 -0.4932 -4.8355 3.4093 C.2 1 noname 0.0704 13 C9 -2.8316 -4.4674 3.4700 C.2 1 noname 0.1105 14 N4 0.7234 -5.0236 3.8822 N.3 1 noname -0.0794 15 C10 -1.6676 -4.7429 4.1600 C.2 1 noname -0.0245 16 N5 -3.8146 -4.4507 4.3696 N.3 1 noname 0.0210 17 C11 1.2333 -6.3761 3.9766 C.3 1 noname 0.0282 18 C12 1.4793 -3.7943 3.9317 C.3 1 noname 0.0282 19 N6 -1.9166 -4.8598 5.4704 N.2 1 noname -0.2224 20 C13 -3.2492 -4.6844 5.5780 C.2 1 noname -0.0271 21 C14 2.7701 -6.3532 3.7750 C.3 1 noname 0.0599 22 C15 2.5807 -4.0167 2.8546 C.3 1 noname 0.0599 23 C16 -3.9527 -4.7366 6.7757 C.2 1 noname -0.0270 24 O2 3.2819 -5.2975 2.9214 O.3 1 noname -0.3786 25 C17 -3.2798 -4.9834 7.9667 C.2 1 noname -0.0417 26 C18 -5.3290 -4.5422 6.7824 C.2 1 noname -0.0636 27 C19 -3.9833 -5.0356 9.1644 C.2 1 noname -0.0268 28 C20 -6.0324 -4.5944 7.9801 C.2 1 noname -0.0553 29 N7 -3.3346 -5.2735 10.3126 N.3 1 noname -0.1548 30 C21 -5.3596 -4.8412 9.1711 C.2 1 noname -0.0624 31 H1 -0.8688 -1.2157 -1.2527 H 1 noname 0.0613 32 H2 1.2145 -3.9649 -0.2793 H 1 noname 0.0613 33 H3 -2.1580 -2.2123 0.2942 H 1 noname 0.0462 34 H4 -2.9076 -3.2582 -1.0873 H 1 noname 0.0462 35 H5 -1.8286 -3.4052 -3.2186 H 1 noname 0.0257 36 H6 -2.6842 -1.8678 -2.9486 H 1 noname 0.0257 37 H7 -1.0680 -1.8678 -3.6944 H 1 noname 0.0257 38 H8 -1.2177 -5.2632 -1.5851 H 1 noname 0.0462 39 H9 -0.3090 -5.7616 -0.0070 H 1 noname 0.0462 40 H10 2.0393 -5.6459 -1.7452 H 1 noname 0.0257 41 H11 0.6475 -5.4958 -2.8446 H 1 noname 0.0257 42 H12 1.9200 -4.2511 -2.8446 H 1 noname 0.0257 43 H13 -4.7929 -4.2925 4.1745 H 1 noname 0.1559 44 H14 1.0323 -6.6962 4.9990 H 1 noname 0.0459 45 H15 0.7916 -6.9168 3.1395 H 1 noname 0.0459 46 H16 0.8125 -2.9967 3.6039 H 1 noname 0.0459 47 H17 1.9446 -3.7457 4.9162 H 1 noname 0.0459 48 H18 3.2106 -6.1423 4.7494 H 1 noname 0.0580 49 H19 3.0302 -7.2702 3.2463 H 1 noname 0.0580 50 H20 2.0744 -4.0398 1.8896 H 1 noname 0.0580 51 H21 3.3580 -3.2767 3.0446 H 1 noname 0.0580 52 H22 -2.2005 -5.1359 7.9614 H 1 noname 0.0646 53 H23 -5.8566 -4.3487 5.8485 H 1 noname 0.0630 54 H24 -7.1117 -4.4419 7.9854 H 1 noname 0.0623 55 H25 -2.3286 -5.3631 10.3150 H 1 noname 0.1242 56 H26 -3.8517 -5.3631 11.1755 H 1 noname 0.1242 57 H27 -5.9112 -4.8822 10.1103 H 1 noname 0.0639 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 14 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 20 2 25 20 23 1 26 21 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 30 1 35 2 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1