@MOLECULE 222604 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.2067 -3.0434 7.8583 O.2 1 noname -0.2282 2 C1 -0.8808 -2.9185 7.2548 C.2 1 noname 0.1469 3 O2 -1.6084 -3.9540 6.7586 O.3 1 noname -0.1315 4 N1 -1.4869 -1.7385 7.0103 N.3 1 noname -0.0979 5 C2 -2.7023 -3.4177 6.1872 C.2 1 noname 0.0330 6 C3 -2.6111 -2.0239 6.3514 C.2 1 noname 0.0297 7 C4 -3.7710 -4.0836 5.5408 C.2 1 noname -0.0013 8 C5 -3.6060 -1.1544 5.8555 C.2 1 noname 0.0053 9 C6 -4.7727 -3.2203 5.0431 C.2 1 noname -0.0206 10 C7 -4.6871 -1.7787 5.1805 C.2 1 noname -0.0146 11 N2 -5.5760 -0.8828 4.6694 N.3 1 noname -0.1264 12 C8 -6.2425 -1.2156 3.4868 C.2 1 noname 0.1200 13 O3 -5.8811 -2.2694 2.9198 O.2 1 noname -0.2544 14 N3 -7.2743 -0.4930 2.8679 N.3 1 noname -0.1236 15 C9 -7.8790 -0.9863 1.7470 C.2 1 noname -0.0045 16 C10 -8.8643 -0.1048 1.2156 C.2 1 noname -0.0220 17 C11 -7.5661 -2.2630 1.1430 C.2 1 noname -0.0220 18 C12 -9.5618 -0.5067 0.0476 C.2 1 noname -0.0130 19 C13 -8.2584 -2.6557 -0.0132 C.2 1 noname -0.0130 20 C14 -9.2580 -1.7699 -0.5460 C.2 1 noname -0.0182 21 C15 -9.9741 -2.1611 -1.6970 C.2 1 noname 0.0661 22 N4 -9.7367 -3.3668 -2.2430 N.2 1 noname -0.2063 23 N5 -10.9182 -1.4009 -2.3398 N.2 1 noname -0.2021 24 C16 -10.3350 -3.8017 -3.3676 C.2 1 noname 0.0833 25 C17 -11.5921 -1.7760 -3.4713 C.2 1 noname 0.0903 26 N6 -9.8276 -4.9582 -3.7756 N.3 1 noname -0.0791 27 C18 -11.3111 -3.0275 -4.0457 C.2 1 noname 0.0826 28 C19 -12.5384 -0.9331 -4.0423 C.2 1 noname 0.1305 29 C20 -10.4375 -6.1932 -3.3301 C.3 1 noname 0.0282 30 C21 -8.5235 -4.8239 -4.3849 C.3 1 noname 0.0282 31 O4 -11.9273 -3.4627 -5.1652 O.3 1 noname -0.2492 32 O5 -13.1906 -0.1467 -3.3220 O.2 1 noname -0.2433 33 O6 -12.7531 -0.9636 -5.3748 O.3 1 noname -0.1973 34 C22 -9.3726 -7.3196 -3.2421 C.3 1 noname 0.0599 35 C23 -7.5548 -5.5937 -3.4367 C.3 1 noname 0.0599 36 C24 -13.1046 -4.1736 -4.8116 C.3 1 noname 0.0508 37 C25 -13.7198 -0.1024 -5.9581 C.3 1 noname 0.0540 38 O7 -8.0134 -6.8966 -2.9496 O.3 1 noname -0.3786 39 C26 -13.8031 -4.6667 -6.0804 C.3 1 noname -0.0410 40 C27 -13.7650 -0.3359 -7.4695 C.3 1 noname -0.0409 41 H1 -1.1615 -0.8184 7.2705 H 1 noname 0.1397 42 H2 -3.8186 -5.1674 5.4354 H 1 noname 0.0651 43 H3 -3.5437 -0.0739 5.9850 H 1 noname 0.0657 44 H4 -5.6279 -3.6753 4.5435 H 1 noname 0.0640 45 H5 -5.7344 -0.0075 5.1477 H 1 noname 0.1385 46 H6 -7.5861 0.3950 3.2344 H 1 noname 0.1385 47 H7 -9.0791 0.8526 1.6905 H 1 noname 0.0639 48 H8 -6.8094 -2.9284 1.5587 H 1 noname 0.0639 49 H9 -10.3195 0.1452 -0.3872 H 1 noname 0.0630 50 H10 -8.0281 -3.6133 -0.4802 H 1 noname 0.0630 51 H11 -10.7933 -5.9911 -2.3199 H 1 noname 0.0459 52 H12 -11.1454 -6.4642 -4.1133 H 1 noname 0.0459 53 H13 -8.5719 -5.3469 -5.3399 H 1 noname 0.0459 54 H14 -8.2756 -3.7628 -4.3565 H 1 noname 0.0459 55 H15 -9.6444 -7.9400 -2.3881 H 1 noname 0.0580 56 H16 -9.3024 -7.7612 -4.2361 H 1 noname 0.0580 57 H17 -6.6684 -5.8302 -4.0253 H 1 noname 0.0580 58 H18 -7.4639 -4.9921 -2.5322 H 1 noname 0.0580 59 H19 -12.7616 -5.0453 -4.2544 H 1 noname 0.0569 60 H20 -13.7537 -3.4409 -4.3319 H 1 noname 0.0569 61 H21 -14.6769 -0.4139 -5.5396 H 1 noname 0.0570 62 H22 -13.3518 0.9085 -5.7834 H 1 noname 0.0570 63 H23 -13.8092 -5.7567 -6.0915 H 1 noname 0.0254 64 H24 -14.8285 -4.2974 -6.0976 H 1 noname 0.0254 65 H25 -13.2692 -4.2974 -6.9560 H 1 noname 0.0254 66 H26 -13.7710 -1.4070 -7.6716 H 1 noname 0.0254 67 H27 -14.6676 0.1165 -7.8802 H 1 noname 0.0254 68 H28 -12.8885 0.1165 -7.9333 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 28 1 31 25 27 1 32 26 29 1 33 26 30 1 34 27 31 1 35 28 32 2 36 28 33 1 37 29 34 1 38 30 35 1 39 31 36 1 40 33 37 1 41 34 38 1 42 35 38 1 43 36 39 1 44 37 40 1 45 4 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 11 45 1 50 14 46 1 51 16 47 1 52 17 48 1 53 18 49 1 54 19 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 34 55 1 60 34 56 1 61 35 57 1 62 35 58 1 63 36 59 1 64 36 60 1 65 37 61 1 66 37 62 1 67 39 63 1 68 39 64 1 69 39 65 1 70 40 66 1 71 40 67 1 72 40 68 1 @SUBSTRUCTURE 1 noname 1