@MOLECULE 178332 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 6.8906 1.0417 -3.7677 O.2 1 noname -0.2883 2 C1 6.3015 2.1297 -3.9456 C.2 1 noname 0.0383 3 N1 6.8048 3.1679 -4.8740 N.3 1 noname -0.0608 4 C2 5.0562 2.4787 -3.2504 C.2 1 noname 0.0420 5 C3 6.0149 3.1810 -6.1245 C.3 1 noname 0.0353 6 C4 7.8894 4.0270 -4.6027 C.3 1 noname 0.0034 7 C5 3.8814 3.0434 -3.8334 C.2 1 noname 0.1075 8 C6 5.0697 2.1453 -1.8888 C.2 1 noname 0.0738 9 C7 4.6814 3.9447 -5.9351 C.3 1 noname 0.0843 10 C8 7.3758 5.2976 -3.9224 C.3 1 noname -0.0519 11 O2 3.7075 3.1563 -5.2063 O.3 1 noname -0.2253 12 N2 2.8370 3.3820 -2.9984 N.2 1 noname -0.2069 13 N3 3.9854 2.4653 -1.1587 N.2 1 noname -0.2357 14 C9 6.1629 1.5077 -1.3139 C.2 1 noname -0.0278 15 C10 4.1108 4.3218 -7.3037 C.3 1 noname -0.0342 16 C11 4.9895 5.1752 -5.0798 C.3 1 noname -0.0342 17 C12 2.8793 3.1114 -1.6492 C.2 1 noname 0.1040 18 C13 6.1492 1.1889 0.0389 C.2 1 noname -0.0201 19 C14 7.2698 1.1889 -2.0919 C.2 1 noname -0.0201 20 N4 1.8635 3.4576 -0.7801 N.3 1 noname -0.0527 21 C15 7.2423 0.5513 0.6138 C.2 1 noname -0.0253 22 C16 8.3629 0.5513 -1.5170 C.2 1 noname -0.0253 23 C17 1.1098 4.7083 -0.9622 C.3 1 noname 0.0325 24 C18 1.5991 2.5212 0.3205 C.3 1 noname 0.0325 25 C19 8.3492 0.2325 -0.1642 C.2 1 noname -0.0065 26 C20 0.4188 5.1711 0.3766 C.3 1 noname 0.0713 27 C21 0.9079 3.2262 1.5311 C.3 1 noname 0.0713 28 N5 9.4031 -0.3822 0.3900 N.3 1 noname -0.1349 29 O3 1.1917 4.6475 1.4859 O.3 1 noname -0.3721 30 C22 -0.9507 4.5005 0.6083 C.3 1 noname -0.0229 31 C23 -0.6195 3.1993 1.3715 C.3 1 noname -0.0229 32 C24 10.1622 -1.2051 -0.3463 C.2 1 noname 0.0388 33 O4 11.1453 -1.7785 0.1707 O.2 1 noname -0.2745 34 N6 9.8675 -1.4133 -1.6368 N.3 1 noname -0.0569 35 C25 10.6663 -2.2792 -2.4115 C.3 1 noname 0.0272 36 C26 10.1171 -2.3398 -3.8382 C.3 1 noname 0.0562 37 O5 10.9216 -3.2118 -4.6185 O.3 1 noname -0.3949 38 H1 6.6111 3.7452 -6.8417 H 1 noname 0.0465 39 H2 5.7648 2.1390 -6.3240 H 1 noname 0.0465 40 H3 8.5130 3.4880 -3.8895 H 1 noname 0.0433 41 H4 8.2904 4.3023 -5.5782 H 1 noname 0.0433 42 H5 7.4251 5.1757 -2.8403 H 1 noname 0.0243 43 H6 7.9934 6.1447 -4.2211 H 1 noname 0.0243 44 H7 6.3431 5.4776 -4.2211 H 1 noname 0.0243 45 H8 3.8779 3.4155 -7.8626 H 1 noname 0.0260 46 H9 3.2026 4.9094 -7.1694 H 1 noname 0.0260 47 H10 4.8455 4.9094 -7.8543 H 1 noname 0.0260 48 H11 4.9231 4.9102 -4.0246 H 1 noname 0.0260 49 H12 5.9958 5.5300 -5.3027 H 1 noname 0.0260 50 H13 4.2691 5.9623 -5.3027 H 1 noname 0.0260 51 H14 5.2812 1.4388 0.6490 H 1 noname 0.0630 52 H15 7.2805 1.4389 -3.1528 H 1 noname 0.0630 53 H16 7.2316 0.3012 1.6747 H 1 noname 0.0639 54 H17 9.2309 0.3013 -2.1271 H 1 noname 0.0639 55 H18 1.8600 5.4558 -1.2201 H 1 noname 0.0462 56 H19 0.3197 4.4618 -1.6715 H 1 noname 0.0462 57 H20 0.8895 1.7996 -0.0843 H 1 noname 0.0462 58 H21 2.5823 2.1902 0.6548 H 1 noname 0.0462 59 H22 0.3567 6.2593 0.3751 H 1 noname 0.0616 60 H23 1.2687 2.7759 2.4557 H 1 noname 0.0616 61 H24 9.6252 -0.2252 1.3627 H 1 noname 0.1384 62 H25 -1.5272 5.1415 1.2752 H 1 noname 0.0294 63 H26 -1.3550 4.2231 -0.3652 H 1 noname 0.0294 64 H27 -0.8714 2.3583 0.7255 H 1 noname 0.0294 65 H28 -1.0589 3.2731 2.3663 H 1 noname 0.0294 66 H29 9.0651 -0.9307 -2.0152 H 1 noname 0.1324 67 H30 11.6500 -1.8109 -2.4457 H 1 noname 0.0457 68 H31 10.5469 -3.2638 -1.9593 H 1 noname 0.0457 69 H32 9.1329 -2.8069 -3.8016 H 1 noname 0.0577 70 H33 10.2361 -1.3541 -4.2880 H 1 noname 0.0577 71 H34 11.4401 -3.7739 -4.0381 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 10 42 1 47 10 43 1 48 10 44 1 49 15 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 16 50 1 55 18 51 1 56 19 52 1 57 21 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 24 57 1 62 24 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 31 65 1 70 34 66 1 71 35 67 1 72 35 68 1 73 36 69 1 74 36 70 1 75 37 71 1 @SUBSTRUCTURE 1 noname 1