@MOLECULE 136757 63 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.6299 0.3215 0.1546 O.3 1 noname -0.3546 2 C1 1.9965 1.6318 0.1084 C.2 1 noname 0.1318 3 C2 0.2833 0.2640 0.1968 C.2 1 noname 0.0272 4 N1 0.9085 2.4228 0.1213 N.2 1 noname -0.2007 5 N2 3.2614 2.0712 0.0574 N.3 1 noname -0.0643 6 C3 -0.1483 1.6014 0.1747 C.2 1 noname 0.0438 7 C4 -0.5858 -0.8564 0.2536 C.2 1 noname 0.0022 8 C5 -1.5178 1.9177 0.2038 C.2 1 noname 0.0109 9 C6 -1.9711 -0.5031 0.2784 C.2 1 noname -0.0264 10 C7 -2.4847 0.8597 0.2477 C.2 1 noname -0.0205 11 C8 -3.9177 1.1972 0.2373 C.2 1 noname -0.0269 12 C9 -4.8918 0.1497 0.2532 C.2 1 noname 0.0069 13 C10 -4.4210 2.5642 0.1811 C.2 1 noname -0.0360 14 C11 -6.2493 0.4791 0.2045 C.2 1 noname 0.0591 15 C12 -5.7939 2.9254 0.1579 C.2 1 noname -0.0091 16 N3 -7.1585 -0.4964 0.1686 N.2 1 noname -0.2421 17 C13 -6.7028 1.8378 0.1817 C.2 1 noname 0.0172 18 C14 -8.4941 -0.2624 0.1474 C.2 1 noname 0.0496 19 N4 -8.0531 2.0406 0.1580 N.2 1 noname -0.2344 20 N5 -9.1824 -1.4034 0.2028 N.3 1 noname -0.0889 21 C15 -9.0121 1.0592 0.1368 C.2 1 noname 0.0118 22 C16 -9.3278 -2.2004 1.3391 C.3 1 noname 0.0215 23 C17 -9.3570 -2.3786 -0.8033 C.3 1 noname 0.0215 24 C18 -9.1031 -3.3820 0.3542 C.3 1 noname 0.0361 25 N6 -10.0143 -4.5511 0.5415 N.3 1 noname -0.2952 26 C19 -9.9717 -5.4565 -0.6660 C.3 1 noname 0.0115 27 C20 -9.8734 -5.1850 1.9071 C.3 1 noname 0.0115 28 C21 -9.9306 -6.9917 -0.4613 C.3 1 noname 0.0111 29 C22 -9.0499 -6.5180 1.9559 C.3 1 noname 0.0111 30 N7 -9.4379 -7.4673 0.8625 N.3 1 noname -0.3004 31 C23 -8.3682 -8.4435 0.6624 C.3 1 noname 0.0012 32 C24 -8.9050 -9.6313 -0.1388 C.3 1 noname -0.0285 33 C25 -7.7855 -10.6529 -0.3482 C.3 1 noname -0.0489 34 C26 -8.8507 -10.8942 0.7233 C.3 1 noname -0.0489 35 H1 4.0251 1.4105 0.0382 H 1 noname 0.1278 36 H2 3.4511 3.0630 0.0382 H 1 noname 0.1278 37 H3 -0.2255 -1.8849 0.2760 H 1 noname 0.0651 38 H4 -1.8242 2.9637 0.1925 H 1 noname 0.0652 39 H5 -2.6829 -1.3274 0.3238 H 1 noname 0.0630 40 H6 -4.5996 -0.8992 0.3025 H 1 noname 0.0652 41 H7 -3.7082 3.3884 0.1542 H 1 noname 0.0629 42 H8 -6.1263 3.9630 0.1243 H 1 noname 0.0646 43 H9 -10.0740 1.3038 0.1139 H 1 noname 0.0873 44 H10 -8.4898 -2.0556 2.0210 H 1 noname 0.0452 45 H11 -10.3501 -2.1536 1.7143 H 1 noname 0.0452 46 H12 -10.3886 -2.3948 -1.1549 H 1 noname 0.0452 47 H13 -8.5371 -2.3486 -1.5209 H 1 noname 0.0452 48 H14 -8.2232 -4.0253 0.3449 H 1 noname 0.0494 49 H15 -10.9146 -5.2615 -1.1768 H 1 noname 0.0444 50 H16 -9.0276 -5.2075 -1.1507 H 1 noname 0.0444 51 H17 -9.3094 -4.4587 2.4924 H 1 noname 0.0444 52 H18 -10.8910 -5.4465 2.1972 H 1 noname 0.0444 53 H19 -10.9658 -7.3301 -0.5052 H 1 noname 0.0443 54 H20 -9.2019 -7.3725 -1.1769 H 1 noname 0.0443 55 H21 -8.0105 -6.2576 1.7562 H 1 noname 0.0443 56 H22 -9.3166 -7.0231 2.8843 H 1 noname 0.0443 57 H23 -7.6179 -7.9451 0.0485 H 1 noname 0.0433 58 H24 -8.1052 -8.8084 1.6552 H 1 noname 0.0433 59 H25 -9.6513 -9.1528 -0.7729 H 1 noname 0.0316 60 H26 -7.8695 -11.2681 -1.2442 H 1 noname 0.0270 61 H27 -6.8030 -10.3587 0.0208 H 1 noname 0.0270 62 H28 -8.5253 -10.7488 1.7534 H 1 noname 0.0270 63 H29 -9.5918 -11.6582 0.4884 H 1 noname 0.0270 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 32 34 1 40 33 34 1 41 5 35 1 42 5 36 1 43 7 37 1 44 8 38 1 45 9 39 1 46 12 40 1 47 13 41 1 48 15 42 1 49 21 43 1 50 22 44 1 51 22 45 1 52 23 46 1 53 23 47 1 54 24 48 1 55 26 49 1 56 26 50 1 57 27 51 1 58 27 52 1 59 28 53 1 60 28 54 1 61 29 55 1 62 29 56 1 63 31 57 1 64 31 58 1 65 32 59 1 66 33 60 1 67 33 61 1 68 34 62 1 69 34 63 1 @SUBSTRUCTURE 1 noname 1