@MOLECULE 222648 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 2.3920 0.7913 4.4330 O.2 1 noname -0.2543 2 C1 3.0174 1.7828 3.9992 C.2 1 noname 0.1209 3 N1 3.8572 2.4602 4.8893 N.3 1 noname -0.1191 4 N2 2.8275 2.1327 2.6648 N.3 1 noname -0.1236 5 C2 3.9282 2.0065 6.1726 C.2 1 noname 0.0089 6 C3 1.9035 1.4470 1.9537 C.2 1 noname -0.0050 7 C4 4.8344 2.7325 6.9950 C.2 1 noname 0.0282 8 C5 3.2122 0.9057 6.7738 C.2 1 noname -0.0087 9 C6 2.2509 1.3892 0.5742 C.2 1 noname -0.0221 10 C7 0.7141 0.8185 2.5030 C.2 1 noname -0.0221 11 N3 4.9483 2.3209 8.2886 N.2 1 noname -0.2242 12 C8 3.3379 0.4852 8.1197 C.2 1 noname 0.0042 13 C9 1.3932 0.6816 -0.2924 C.2 1 noname -0.0136 14 C10 -0.1303 0.1037 1.6382 C.2 1 noname -0.0136 15 C11 4.2649 1.2732 8.8528 C.2 1 noname 0.0351 16 C12 0.2170 0.0418 0.2448 C.2 1 noname -0.0183 17 N4 4.4801 0.9827 10.1432 N.3 1 noname -0.1150 18 C13 -0.6556 -0.6695 -0.6187 C.2 1 noname 0.0540 19 C14 4.8197 1.9545 11.0011 C.2 1 noname 0.1331 20 N5 -1.7483 -1.2996 -0.1028 N.2 1 noname -0.2228 21 N6 -0.5027 -0.7585 -1.9728 N.2 1 noname -0.2475 22 O2 5.0204 1.6835 12.2048 O.2 1 noname -0.2760 23 C15 4.9552 3.3297 10.5300 C.3 1 noname 0.0099 24 C16 -2.6662 -1.9605 -0.8523 C.2 1 noname 0.0690 25 C17 -1.3558 -1.4292 -2.8092 C.2 1 noname 0.0405 26 N7 -3.7533 -2.3732 -0.1506 N.3 1 noname -0.0808 27 C18 -2.4943 -2.0665 -2.2606 C.2 1 noname 0.0399 28 C19 -3.8325 -3.7277 0.3611 C.3 1 noname 0.0282 29 C20 -4.6954 -1.3376 0.2144 C.3 1 noname 0.0282 30 O3 -3.3721 -2.7402 -3.0339 O.3 1 noname -0.2584 31 C21 -4.4523 -3.7789 1.7968 C.3 1 noname 0.0599 32 C22 -4.6798 -1.2310 1.7642 C.3 1 noname 0.0599 33 C23 -4.3902 -1.8546 -3.4762 C.3 1 noname 0.0508 34 O4 -4.5487 -2.4944 2.4910 O.3 1 noname -0.3786 35 C24 -5.3850 -2.6183 -4.3527 C.3 1 noname -0.0410 36 H1 4.4028 3.2630 4.6103 H 1 noname 0.1385 37 H2 3.3519 2.8723 2.2197 H 1 noname 0.1385 38 H3 5.4242 3.5794 6.6442 H 1 noname 0.0857 39 H4 2.5140 0.3411 6.1559 H 1 noname 0.0641 40 H5 3.1494 1.8735 0.1919 H 1 noname 0.0639 41 H6 0.4563 0.8830 3.5601 H 1 noname 0.0639 42 H7 2.7830 -0.3515 8.5440 H 1 noname 0.0656 43 H8 1.6340 0.6304 -1.3542 H 1 noname 0.0630 44 H9 -1.0212 -0.3844 2.0333 H 1 noname 0.0630 45 H10 4.3863 0.0314 10.4691 H 1 noname 0.1386 46 H11 5.0215 4.0019 11.3854 H 1 noname 0.0324 47 H12 5.8584 3.4196 9.9264 H 1 noname 0.0324 48 H13 4.0870 3.5942 9.9264 H 1 noname 0.0324 49 H14 -1.1358 -1.4549 -3.8764 H 1 noname 0.0869 50 H15 -4.5192 -4.2402 -0.3127 H 1 noname 0.0459 51 H16 -2.7964 -4.0575 0.4376 H 1 noname 0.0459 52 H17 -4.2997 -0.4098 -0.1987 H 1 noname 0.0459 53 H18 -5.6761 -1.6979 -0.0963 H 1 noname 0.0459 54 H19 -5.4887 -4.0960 1.6807 H 1 noname 0.0580 55 H20 -3.7694 -4.3632 2.4135 H 1 noname 0.0580 56 H21 -3.7795 -0.6764 2.0286 H 1 noname 0.0580 57 H22 -5.6588 -0.8536 2.0596 H 1 noname 0.0580 58 H23 -4.9110 -1.5362 -2.5732 H 1 noname 0.0569 59 H24 -3.8843 -1.1192 -4.1017 H 1 noname 0.0569 60 H25 -6.0882 -3.1581 -3.7185 H 1 noname 0.0254 61 H26 -5.9296 -1.9144 -4.9820 H 1 noname 0.0254 62 H27 -4.8458 -3.3263 -4.9820 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 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 34 1 38 33 35 1 39 3 36 1 40 4 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 17 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 35 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1