@MOLECULE 222617 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.2103 0.4171 5.2035 O.2 1 noname -0.2543 2 C1 2.4087 0.6233 4.9139 C.2 1 noname 0.1206 3 N1 3.2231 1.2603 5.8464 N.3 1 noname -0.1243 4 N2 2.8843 0.2021 3.6558 N.3 1 noname -0.1236 5 C2 2.6959 1.8595 6.9484 C.2 1 noname -0.0216 6 C3 1.9705 -0.1960 2.7291 C.2 1 noname -0.0050 7 C4 3.6934 2.3908 7.7930 C.2 1 noname 0.0191 8 C5 1.2970 1.9989 7.2836 C.2 1 noname -0.0182 9 C6 2.3712 -1.3236 1.9520 C.2 1 noname -0.0221 10 C7 0.6818 0.4392 2.5785 C.2 1 noname -0.0221 11 N3 3.2598 2.9839 8.9338 N.2 1 noname -0.2575 12 C8 0.8913 2.6285 8.4768 C.2 1 noname -0.0258 13 C9 1.4423 -1.8605 1.0216 C.2 1 noname -0.0136 14 C10 -0.2347 -0.1033 1.6655 C.2 1 noname -0.0136 15 C11 1.9379 3.0945 9.3276 C.2 1 noname 0.0252 16 C12 0.1458 -1.2514 0.8916 C.2 1 noname -0.0183 17 N4 1.6945 3.5690 10.6060 N.3 1 noname -0.0971 18 C13 -0.7917 -1.7528 -0.0524 C.2 1 noname 0.0538 19 C14 1.2827 4.9314 10.8964 C.3 1 noname 0.0281 20 C15 1.9046 2.6698 11.7109 C.3 1 noname 0.0281 21 N5 -2.0164 -1.1585 -0.1842 N.2 1 noname -0.2229 22 N6 -0.5369 -2.7978 -0.9067 N.2 1 noname -0.2476 23 C16 2.2677 5.5721 11.9314 C.3 1 noname 0.0599 24 C17 3.0329 3.2204 12.6473 C.3 1 noname 0.0599 25 C18 -2.9404 -1.5278 -1.1111 C.2 1 noname 0.0687 26 C19 -1.4154 -3.2497 -1.8539 C.2 1 noname 0.0402 27 O2 3.2302 4.6833 12.5562 O.3 1 noname -0.3786 28 N7 -4.0545 -0.7471 -1.1644 N.3 1 noname -0.0809 29 C20 -2.6692 -2.6114 -1.9903 C.2 1 noname 0.0397 30 C21 -5.2642 -1.1352 -0.4505 C.3 1 noname 0.0282 31 C22 -3.9007 0.5632 -1.7744 C.3 1 noname 0.0282 32 O3 -3.5685 -3.0126 -2.9138 O.3 1 noname -0.2606 33 C23 -5.9395 0.0915 0.2513 C.3 1 noname 0.0599 34 C24 -4.3135 1.6727 -0.7489 C.3 1 noname 0.0599 35 C25 -3.3537 -2.3014 -4.1240 C.3 1 noname 0.0425 36 O4 -4.9602 1.1509 0.4592 O.3 1 noname -0.3786 37 H1 4.2247 1.2886 5.7197 H 1 noname 0.1385 38 H2 3.8666 0.1858 3.4215 H 1 noname 0.1385 39 H3 4.7598 2.3446 7.5723 H 1 noname 0.0857 40 H4 0.5243 1.6177 6.6161 H 1 noname 0.0641 41 H5 3.3618 -1.7638 2.0662 H 1 noname 0.0639 42 H6 0.4023 1.3236 3.1511 H 1 noname 0.0639 43 H7 -0.1633 2.7472 8.7255 H 1 noname 0.0656 44 H8 1.7196 -2.7247 0.4179 H 1 noname 0.0630 45 H9 -1.2177 0.3556 1.5601 H 1 noname 0.0630 46 H10 1.3847 5.4715 9.9552 H 1 noname 0.0459 47 H11 0.3055 4.8434 11.3712 H 1 noname 0.0459 48 H12 0.9678 2.6797 12.2680 H 1 noname 0.0459 49 H13 2.2609 1.7435 11.2602 H 1 noname 0.0459 50 H14 2.8898 6.2757 11.3782 H 1 noname 0.0580 51 H15 1.6611 5.9213 12.7670 H 1 noname 0.0580 52 H16 2.7051 3.0491 13.6726 H 1 noname 0.0580 53 H17 3.9721 2.7926 12.2968 H 1 noname 0.0580 54 H18 -1.1251 -4.0928 -2.4810 H 1 noname 0.0869 55 H19 -5.9462 -1.4894 -1.2235 H 1 noname 0.0459 56 H20 -4.9246 -1.8158 0.3302 H 1 noname 0.0459 57 H21 -2.8340 0.6675 -1.9728 H 1 noname 0.0459 58 H22 -4.6130 0.5846 -2.5992 H 1 noname 0.0459 59 H23 -6.6743 0.5084 -0.4374 H 1 noname 0.0580 60 H24 -6.2442 -0.2204 1.2503 H 1 noname 0.0580 61 H25 -3.3940 2.1350 -0.3898 H 1 noname 0.0580 62 H26 -5.0792 2.2828 -1.2280 H 1 noname 0.0580 63 H27 -3.2087 -3.0089 -4.9404 H 1 noname 0.0535 64 H28 -4.2200 -1.6747 -4.3358 H 1 noname 0.0535 65 H29 -2.4674 -1.6747 -4.0246 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 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 29 1 33 28 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 26 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1