@MOLECULE 251662 56 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.8667 -1.8649 2.7052 Cl 1 noname -0.0818 2 C1 -1.9618 -0.7099 1.8725 C.2 1 noname 0.0017 3 C2 -0.6812 -1.0627 1.3500 C.2 1 noname -0.0034 4 C3 -2.4893 0.6090 1.7003 C.2 1 noname -0.0098 5 C4 0.0522 -0.0545 0.6496 C.2 1 noname -0.0670 6 C5 -1.7616 1.6234 1.0107 C.2 1 noname 0.0003 7 N1 1.2707 -0.0589 0.0387 N.3 1 noname -0.0074 8 C6 -0.4838 1.2483 0.5000 C.2 1 noname 0.0075 9 C7 2.1973 -1.0866 -0.0549 C.2 1 noname 0.0814 10 C8 1.4492 1.1996 -0.4491 C.2 1 noname 0.0070 11 N2 0.3969 1.9924 -0.1718 N.2 1 noname -0.2443 12 N3 3.4139 -0.9472 -0.6731 N.2 1 noname -0.2218 13 N4 1.9307 -2.2841 0.5486 N.2 1 noname -0.2362 14 N5 2.5371 1.5995 -1.1216 N.3 1 noname -0.0922 15 C9 4.3441 -1.9461 -0.6351 C.2 1 noname 0.0710 16 C10 2.7919 -3.3334 0.6240 C.2 1 noname 0.0549 17 C11 3.1542 2.6611 -0.4286 C.3 1 noname -0.0089 18 N6 5.6548 -1.8074 -1.0719 N.3 1 noname -0.0760 19 C12 4.0595 -3.1564 0.0356 C.2 1 noname 0.0310 20 C13 2.4211 -4.5825 1.2827 C.3 1 noname 0.1236 21 C14 6.7238 -2.2483 -0.1848 C.3 1 noname 0.0633 22 C15 6.0407 -1.0810 -2.2656 C.3 1 noname 0.0286 23 O1 5.0835 -4.0962 0.1522 O.3 1 noname -0.2578 24 S1 0.8256 -5.3389 0.9328 S 1 noname 0.0494 25 C16 2.0834 -4.3052 2.7489 C.3 1 noname -0.0232 26 C17 3.4411 -4.9045 2.3767 C.3 1 noname -0.0232 27 C18 6.3151 -3.4892 0.6527 C.3 1 noname 0.0719 28 C19 7.0820 -0.8823 0.5101 C.3 1 noname 0.0650 29 C20 6.8856 0.1541 -1.8465 C.3 1 noname 0.0600 30 O2 0.6834 -5.5758 -0.6330 O.2 1 noname -0.1896 31 O3 0.7220 -6.7324 1.6913 O.2 1 noname -0.1896 32 C21 -0.4914 -4.2493 1.4969 C.3 1 noname 0.0469 33 O4 7.2738 0.2316 -0.4509 O.3 1 noname -0.3782 34 H1 -0.2775 -2.0667 1.4813 H 1 noname 0.0659 35 H2 -3.4727 0.8475 2.1056 H 1 noname 0.0638 36 H3 -2.1599 2.6297 0.8812 H 1 noname 0.0646 37 H4 2.8363 1.1788 -1.9897 H 1 noname 0.1306 38 H5 3.0594 2.4980 0.6450 H 1 noname 0.0396 39 H6 4.2096 2.7057 -0.6975 H 1 noname 0.0396 40 H7 2.6707 3.6002 -0.6975 H 1 noname 0.0396 41 H8 7.5888 -2.6855 -0.6835 H 1 noname 0.0520 42 H9 6.6850 -1.7570 -2.8279 H 1 noname 0.0459 43 H10 5.1110 -0.7215 -2.7066 H 1 noname 0.0459 44 H11 2.0958 -3.2565 3.0460 H 1 noname 0.0290 45 H12 1.3736 -4.9933 3.2081 H 1 noname 0.0290 46 H13 3.5689 -5.9623 2.6063 H 1 noname 0.0290 47 H14 4.2911 -4.2255 2.4441 H 1 noname 0.0290 48 H15 7.0857 -4.2467 0.5098 H 1 noname 0.0589 49 H16 6.0740 -3.1395 1.6565 H 1 noname 0.0589 50 H17 6.2175 -0.5905 1.1065 H 1 noname 0.0583 51 H18 8.0542 -1.0108 0.9860 H 1 noname 0.0583 52 H19 7.8348 0.0771 -2.3768 H 1 noname 0.0580 53 H20 6.2511 1.0288 -1.9890 H 1 noname 0.0580 54 H21 -0.5091 -4.2347 2.5867 H 1 noname 0.0426 55 H22 -0.3141 -3.2410 1.1228 H 1 noname 0.0426 56 H23 -1.4487 -4.6125 1.1228 H 1 noname 0.0426 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 10 11 2 16 12 15 1 17 13 16 2 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 16 19 1 23 21 18 1 24 18 22 1 25 19 23 1 26 20 24 1 27 20 25 1 28 20 26 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 27 1 33 24 30 2 34 24 31 2 35 24 32 1 36 25 26 1 37 28 33 1 38 29 33 1 39 3 34 1 40 4 35 1 41 6 36 1 42 14 37 1 43 17 38 1 44 17 39 1 45 17 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 25 44 1 50 25 45 1 51 26 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 32 54 1 60 32 55 1 61 32 56 1 @SUBSTRUCTURE 1 noname 1