@MOLECULE 222551 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2434 4.7377 3.3684 O.2 1 noname -0.2544 2 C1 0.8151 4.2296 3.7975 C.2 1 noname 0.1200 3 N1 1.1528 2.9831 3.4402 N.3 1 noname -0.1236 4 N2 1.6120 4.9315 4.6147 N.3 1 noname -0.1265 5 C2 0.3580 2.2830 2.6250 C.2 1 noname -0.0046 6 C3 1.2742 6.1780 4.9721 C.2 1 noname -0.0215 7 C4 -0.4273 3.0009 1.6633 C.2 1 noname -0.0220 8 C5 0.3566 0.8661 2.7631 C.2 1 noname -0.0220 9 C6 2.1008 6.9061 5.8198 C.2 1 noname -0.0346 10 C7 0.0972 6.7430 4.4949 C.2 1 noname -0.0346 11 C8 -1.2430 2.2443 0.7848 C.2 1 noname -0.0131 12 C9 -0.4645 0.1206 1.8747 C.2 1 noname -0.0131 13 C10 1.7505 8.1992 6.1905 C.2 1 noname -0.0540 14 C11 -0.2531 8.0360 4.8656 C.2 1 noname -0.0540 15 C12 -1.2557 0.7976 0.8883 C.2 1 noname -0.0182 16 C13 0.5735 8.7641 5.7134 C.2 1 noname -0.0606 17 C14 -2.0667 0.0215 0.0098 C.2 1 noname 0.0632 18 N3 -2.0039 -1.3419 -0.0532 N.2 1 noname -0.2156 19 N4 -2.9813 0.5733 -0.8281 N.2 1 noname -0.2148 20 C15 -2.7590 -2.1038 -0.8889 C.2 1 noname 0.0800 21 C16 -3.7155 -0.0937 -1.7659 C.2 1 noname 0.0829 22 N5 -2.7627 -3.4375 -0.6353 N.3 1 noname -0.0794 23 C17 -3.6215 -1.4925 -1.8432 C.2 1 noname 0.0710 24 C18 -4.5839 0.7276 -2.6446 C.2 1 noname 0.0577 25 C19 -1.8536 -4.3464 -1.3177 C.3 1 noname 0.0282 26 C20 -3.5637 -3.8347 0.5133 C.3 1 noname 0.0282 27 O2 -4.3034 -2.2102 -2.7611 O.3 1 noname -0.2508 28 O3 -5.7394 0.3303 -2.9080 O.2 1 noname -0.2807 29 N6 -4.1026 2.0268 -3.2240 N.3 1 noname -0.0558 30 C21 -1.2165 -5.3542 -0.3037 C.3 1 noname 0.0599 31 C22 -2.6255 -4.5146 1.5629 C.3 1 noname 0.0599 32 C23 -3.5168 -2.3459 -3.9355 C.3 1 noname 0.0508 33 C24 -4.5171 2.3011 -4.6403 C.3 1 noname 0.0061 34 C25 -2.7507 2.5918 -2.9019 C.3 1 noname 0.0061 35 O4 -1.2915 -4.8215 1.0526 O.3 1 noname -0.3786 36 C26 -4.2896 -3.1593 -4.9757 C.3 1 noname -0.0410 37 C27 -3.4682 1.9752 -5.7597 C.3 1 noname -0.0398 38 C28 -1.6250 2.1337 -3.8670 C.3 1 noname -0.0398 39 C29 -2.0469 2.3920 -5.3465 C.3 1 noname -0.0508 40 H1 2.0076 2.5706 3.7857 H 1 noname 0.1385 41 H2 2.4672 4.5210 4.9614 H 1 noname 0.1385 42 H3 -0.4048 4.0890 1.6018 H 1 noname 0.0639 43 H4 0.9623 0.3700 3.5215 H 1 noname 0.0639 44 H5 3.0238 6.4631 6.1940 H 1 noname 0.0639 45 H6 -0.5510 6.1721 3.8302 H 1 noname 0.0639 46 H7 -1.8492 2.7651 0.0436 H 1 noname 0.0630 47 H8 -0.4873 -0.9666 1.9496 H 1 noname 0.0630 48 H9 2.3987 8.7701 6.8553 H 1 noname 0.0623 49 H10 -1.1761 8.4791 4.4915 H 1 noname 0.0623 50 H11 0.2988 9.7781 6.0040 H 1 noname 0.0622 51 H12 -2.4802 -4.9158 -2.0042 H 1 noname 0.0459 52 H13 -1.0548 -3.7144 -1.7057 H 1 noname 0.0459 53 H14 -3.9415 -2.9080 0.9453 H 1 noname 0.0459 54 H15 -4.2601 -4.5868 0.1425 H 1 noname 0.0459 55 H16 -1.8327 -6.2534 -0.2951 H 1 noname 0.0580 56 H17 -0.1521 -5.4250 -0.5276 H 1 noname 0.0580 57 H18 -2.4537 -3.7884 2.3573 H 1 noname 0.0580 58 H19 -3.0585 -5.4870 1.7976 H 1 noname 0.0580 59 H20 -3.3938 -1.3340 -4.3215 H 1 noname 0.0569 60 H21 -2.6433 -2.9246 -3.6353 H 1 noname 0.0569 61 H22 -5.3580 1.6284 -4.8095 H 1 noname 0.0435 62 H23 -4.6674 3.3802 -4.6724 H 1 noname 0.0435 63 H24 -2.8531 3.6685 -3.0370 H 1 noname 0.0435 64 H25 -2.4997 2.1870 -1.9215 H 1 noname 0.0435 65 H26 -4.9543 -3.8590 -4.4692 H 1 noname 0.0254 66 H27 -4.8777 -2.4862 -5.5996 H 1 noname 0.0254 67 H28 -3.5872 -3.7121 -5.5996 H 1 noname 0.0254 68 H29 -3.4448 0.8901 -5.8594 H 1 noname 0.0280 69 H30 -3.7245 2.5960 -6.6182 H 1 noname 0.0280 70 H31 -0.7665 2.7755 -3.6691 H 1 noname 0.0280 71 H32 -1.5366 1.0536 -3.7501 H 1 noname 0.0280 72 H33 -1.3880 1.7658 -5.9481 H 1 noname 0.0267 73 H34 -2.0290 3.4752 -5.4670 H 1 noname 0.0267 @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 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 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 32 36 1 40 33 37 1 41 34 38 1 42 37 39 1 43 38 39 1 44 3 40 1 45 4 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 13 48 1 53 14 49 1 54 16 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1