@MOLECULE 222573 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.4151 0.9092 4.4190 O.2 1 noname -0.2543 2 C1 3.0477 1.8812 3.9528 C.2 1 noname 0.1210 3 N1 3.8892 2.5841 4.8213 N.3 1 noname -0.1180 4 N2 2.8636 2.1856 2.6066 N.3 1 noname -0.1236 5 C2 3.9540 2.1749 6.1197 C.2 1 noname 0.0128 6 C3 1.9373 1.4812 1.9170 C.2 1 noname -0.0050 7 C4 4.8624 2.9236 6.9190 C.2 1 noname 0.0221 8 C5 3.2297 1.0999 6.7568 C.2 1 noname -0.0159 9 C6 2.2881 1.3733 0.5414 C.2 1 noname -0.0221 10 C7 0.7426 0.8793 2.4843 C.2 1 noname -0.0221 11 N3 4.9703 2.5565 8.2265 N.2 1 noname -0.2473 12 C8 3.3492 0.7258 8.1169 C.2 1 noname -0.0194 13 C9 1.4284 0.6412 -0.3027 C.2 1 noname -0.0136 14 C10 -0.1038 0.1400 1.6424 C.2 1 noname -0.0136 15 C11 4.2790 1.5332 8.8249 C.2 1 noname -0.0041 16 C12 0.2469 0.0276 0.2531 C.2 1 noname -0.0183 17 C13 -0.6277 -0.7081 -0.5877 C.2 1 noname 0.0538 18 N4 -1.7256 -1.3133 -0.0535 N.2 1 noname -0.2229 19 N5 -0.4717 -0.8450 -1.9374 N.2 1 noname -0.2476 20 C14 -2.6455 -1.9943 -0.7822 C.2 1 noname 0.0687 21 C15 -1.3266 -1.5392 -2.7525 C.2 1 noname 0.0402 22 N6 -3.7370 -2.3758 -0.0698 N.3 1 noname -0.0809 23 C16 -2.4705 -2.1502 -2.1854 C.2 1 noname 0.0397 24 C17 -3.8259 -3.7112 0.4885 C.3 1 noname 0.0282 25 C18 -4.6737 -1.3225 0.2563 C.3 1 noname 0.0282 26 O2 -3.3503 -2.8451 -2.9374 O.3 1 noname -0.2606 27 C19 -4.4499 -3.7086 1.9233 C.3 1 noname 0.0599 28 C20 -4.6617 -1.1621 1.8015 C.3 1 noname 0.0599 29 C21 -4.3618 -1.9694 -3.4132 C.3 1 noname 0.0425 30 O3 -4.5403 -2.4003 2.5722 O.3 1 noname -0.3786 31 H1 4.4405 3.3734 4.5161 H 1 noname 0.1385 32 H2 3.3937 2.9061 2.1376 H 1 noname 0.1385 33 H3 5.4583 3.7542 6.5408 H 1 noname 0.0856 34 H4 2.5297 0.5184 6.1569 H 1 noname 0.0640 35 H5 3.1906 1.8387 0.1451 H 1 noname 0.0639 36 H6 0.4823 0.9821 3.5378 H 1 noname 0.0639 37 H7 2.7880 -0.0923 8.5684 H 1 noname 0.0639 38 H8 1.6718 0.5517 -1.3613 H 1 noname 0.0630 39 H9 -0.9987 -0.3288 2.0517 H 1 noname 0.0630 40 H10 4.4723 1.3583 9.8832 H 1 noname 0.0839 41 H11 -1.1039 -1.6034 -3.8176 H 1 noname 0.0869 42 H12 -4.5139 -4.2427 -0.1690 H 1 noname 0.0459 43 H13 -2.7920 -4.0443 0.5795 H 1 noname 0.0459 44 H14 -4.2712 -0.4120 -0.1877 H 1 noname 0.0459 45 H15 -5.6558 -1.6875 -0.0445 H 1 noname 0.0459 46 H16 -5.4879 -4.0234 1.8153 H 1 noname 0.0580 47 H17 -3.7722 -4.2752 2.5619 H 1 noname 0.0580 48 H18 -3.7587 -0.6041 2.0491 H 1 noname 0.0580 49 H19 -5.6392 -0.7688 2.0808 H 1 noname 0.0580 50 H20 -4.8809 -1.5199 -2.5666 H 1 noname 0.0535 51 H21 -3.9079 -1.1851 -4.0190 H 1 noname 0.0535 52 H22 -5.0730 -2.5308 -4.0190 H 1 noname 0.0535 @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 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 30 1 34 3 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 21 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1