@MOLECULE 222623 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.2434 0.7561 4.4588 O.2 1 noname -0.2544 2 C1 2.8955 1.7249 4.0129 C.2 1 noname 0.1200 3 N1 3.7684 2.3653 4.8025 N.3 1 noname -0.1272 4 N2 2.7217 2.1229 2.7452 N.3 1 noname -0.1236 5 C2 3.9422 1.9673 6.0702 C.2 1 noname -0.0219 6 C3 1.8488 1.4825 1.9555 C.2 1 noname -0.0045 7 C4 4.8476 2.6316 6.8893 C.2 1 noname -0.0266 8 C5 3.2170 0.8900 6.5660 C.2 1 noname -0.0266 9 C6 2.1040 1.4369 0.5475 C.2 1 noname -0.0220 10 C7 0.6998 0.8723 2.5564 C.2 1 noname -0.0220 11 C8 5.0279 2.2187 8.2043 C.2 1 noname -0.0284 12 C9 3.3973 0.4771 7.8810 C.2 1 noname -0.0284 13 C10 1.1790 0.7515 -0.2894 C.2 1 noname -0.0130 14 C11 -0.2159 0.1905 1.7078 C.2 1 noname -0.0130 15 C12 4.3027 1.1415 8.7001 C.2 1 noname -0.0208 16 C13 0.0202 0.1211 0.2772 C.2 1 noname -0.0182 17 N3 4.4765 0.7434 9.9678 N.3 1 noname -0.1409 18 C14 -0.8656 -0.5619 -0.6005 C.2 1 noname 0.0661 19 C15 4.8239 1.6331 10.9077 C.2 1 noname 0.1270 20 N4 -1.9379 -1.1987 -0.0550 N.2 1 noname -0.2063 21 N5 -0.7644 -0.6392 -1.9705 N.2 1 noname -0.2021 22 O2 4.9860 1.2618 12.0902 O.2 1 noname -0.2773 23 C16 5.0130 3.0361 10.5506 C.3 1 noname 0.0098 24 C17 -2.8724 -1.8414 -0.8055 C.2 1 noname 0.0833 25 C18 -1.6476 -1.2906 -2.7913 C.2 1 noname 0.0903 26 N6 -3.9405 -2.2664 -0.1064 N.3 1 noname -0.0791 27 C19 -2.7734 -1.9301 -2.2271 C.2 1 noname 0.0826 28 C20 -1.4375 -1.3216 -4.1650 C.2 1 noname 0.1305 29 C21 -4.0171 -3.6153 0.4170 C.3 1 noname 0.0282 30 C22 -4.8422 -1.2294 0.3384 C.3 1 noname 0.0282 31 O3 -3.6895 -2.5782 -2.9775 O.3 1 noname -0.2492 32 O4 -0.2738 -1.2876 -4.6203 O.2 1 noname -0.2433 33 O5 -2.4902 -1.3884 -5.0075 O.3 1 noname -0.1973 34 C23 -4.6200 -3.6915 1.8826 C.3 1 noname 0.0599 35 C24 -4.7827 -1.1303 1.8919 C.3 1 noname 0.0599 36 C25 -3.3073 -3.9383 -3.1210 C.3 1 noname 0.0508 37 C26 -2.2757 -1.4200 -6.4108 C.3 1 noname 0.0540 38 O6 -4.7047 -2.4123 2.6141 O.3 1 noname -0.3786 39 C27 -4.3456 -4.6728 -3.9714 C.3 1 noname -0.0410 40 C28 -3.6233 -1.4952 -7.1313 C.3 1 noname -0.0409 41 H1 4.2953 3.1480 4.4422 H 1 noname 0.1385 42 H2 3.2486 2.9056 2.3849 H 1 noname 0.1385 43 H3 5.4162 3.4763 6.5005 H 1 noname 0.0639 44 H4 2.5070 0.3691 5.9237 H 1 noname 0.0639 45 H5 2.9857 1.9151 0.1209 H 1 noname 0.0639 46 H6 0.5268 0.9254 3.6313 H 1 noname 0.0639 47 H7 5.7379 2.7397 8.8466 H 1 noname 0.0639 48 H8 2.8287 -0.3676 8.2698 H 1 noname 0.0639 49 H9 1.3580 0.7093 -1.3638 H 1 noname 0.0630 50 H10 -1.0948 -0.2767 2.1519 H 1 noname 0.0630 51 H11 4.3457 -0.2271 10.2148 H 1 noname 0.1370 52 H12 5.0936 3.6343 11.4582 H 1 noname 0.0324 53 H13 5.9252 3.1418 9.9636 H 1 noname 0.0324 54 H14 4.1612 3.3795 9.9636 H 1 noname 0.0324 55 H15 -4.7124 -4.1221 -0.2522 H 1 noname 0.0459 56 H16 -2.9779 -3.9400 0.4707 H 1 noname 0.0459 57 H17 -4.4469 -0.3019 -0.0757 H 1 noname 0.0459 58 H18 -5.8391 -1.5700 0.0586 H 1 noname 0.0459 59 H19 -5.6592 -4.0037 1.7799 H 1 noname 0.0580 60 H20 -3.9280 -4.2878 2.4773 H 1 noname 0.0580 61 H21 -3.8464 -0.6277 2.1345 H 1 noname 0.0580 62 H22 -5.7314 -0.6990 2.2113 H 1 noname 0.0580 63 H23 -2.3689 -3.9197 -3.6752 H 1 noname 0.0569 64 H24 -3.3379 -4.3566 -2.1149 H 1 noname 0.0569 65 H25 -1.8146 -0.4633 -6.6562 H 1 noname 0.0570 66 H26 -1.7383 -2.3489 -6.6020 H 1 noname 0.0570 67 H27 -5.0585 -5.1772 -3.3191 H 1 noname 0.0254 68 H28 -4.8730 -3.9558 -4.6005 H 1 noname 0.0254 69 H29 -3.8450 -5.4088 -4.6005 H 1 noname 0.0254 70 H30 -4.4265 -1.5400 -6.3958 H 1 noname 0.0254 71 H31 -3.7514 -0.6110 -7.7557 H 1 noname 0.0254 72 H32 -3.6522 -2.3882 -7.7557 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 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 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 36 39 1 43 37 40 1 44 3 41 1 45 4 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 17 51 1 55 23 52 1 56 23 53 1 57 23 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 36 64 1 68 37 65 1 69 37 66 1 70 39 67 1 71 39 68 1 72 39 69 1 73 40 70 1 74 40 71 1 75 40 72 1 @SUBSTRUCTURE 1 noname 1