@MOLECULE 135681 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.7514 -2.0842 -0.9014 O.2 1 noname -0.2864 2 C1 2.1841 -1.0594 -0.3313 C.2 1 noname 0.0261 3 N1 3.5789 -1.0001 0.1339 N.3 1 noname -0.0583 4 C2 1.2943 0.1138 -0.1159 C.2 1 noname -0.0414 5 C3 4.4101 -2.0272 -0.5031 C.3 1 noname 0.0231 6 C4 4.4985 0.0124 -0.4189 C.3 1 noname 0.0231 7 N2 -0.0589 0.1069 -0.0489 N.3 1 noname -0.0739 8 C5 1.6764 1.4589 -0.0797 C.2 1 noname 0.0482 9 C6 5.6152 -1.0585 -0.3684 C.3 1 noname 0.0362 10 C7 -0.4771 1.4030 -0.0036 C.2 1 noname 0.0220 11 C8 -0.9241 -0.9518 -0.0539 C.2 1 noname -0.0573 12 N3 0.5761 2.2284 -0.0177 N.2 1 noname -0.2179 13 N4 6.4016 -1.1585 0.9062 N.3 1 noname -0.2952 14 C9 -1.8430 1.7919 0.0457 C.2 1 noname 0.0119 15 C10 -2.3404 -0.7015 -0.0222 C.2 1 noname -0.0213 16 C11 7.2424 0.0597 1.1644 C.3 1 noname 0.0115 17 C12 7.0495 -2.4920 1.1064 C.3 1 noname 0.0115 18 C13 -2.7319 0.6914 0.0347 C.2 1 noname 0.0117 19 C14 -3.3002 -1.8093 -0.0723 C.2 1 noname -0.0195 20 C15 8.6999 -0.1518 1.7027 C.3 1 noname 0.0108 21 C16 8.5424 -2.5391 0.6657 C.3 1 noname 0.0108 22 C17 -4.7188 -1.5370 -0.0783 C.2 1 noname 0.0124 23 C18 -2.8856 -3.1999 -0.1358 C.2 1 noname -0.0248 24 N5 9.3633 -1.4167 1.2288 N.3 1 noname -0.3037 25 C19 -5.6149 -2.6184 -0.1515 C.2 1 noname 0.0443 26 C20 -3.7765 -4.2998 -0.2089 C.2 1 noname 0.0027 27 C21 10.4380 -1.0831 0.2955 C.3 1 noname -0.0132 28 N6 -6.9549 -2.6268 -0.1764 N.2 1 noname -0.2007 29 C22 -5.1502 -3.9384 -0.2152 C.2 1 noname 0.0282 30 C23 -7.3246 -3.9205 -0.2542 C.2 1 noname 0.1318 31 O2 -6.2333 -4.7341 -0.2789 O.3 1 noname -0.3544 32 N7 -8.5938 -4.3478 -0.3010 N.3 1 noname -0.0643 33 H1 4.5149 -2.8929 0.1508 H 1 noname 0.0452 34 H2 4.1176 -2.1629 -1.5444 H 1 noname 0.0452 35 H3 4.2255 0.2592 -1.4448 H 1 noname 0.0452 36 H4 4.6730 0.8082 0.3052 H 1 noname 0.0452 37 H5 2.6924 1.8535 -0.0975 H 1 noname 0.0862 38 H6 6.5041 -1.0598 -0.9992 H 1 noname 0.0494 39 H7 -0.5013 -1.9560 -0.0822 H 1 noname 0.0802 40 H8 -2.1752 2.8292 0.0878 H 1 noname 0.0659 41 H9 7.3523 0.5176 0.1814 H 1 noname 0.0444 42 H10 6.7075 0.5868 1.9544 H 1 noname 0.0444 43 H11 7.0378 -2.6536 2.1843 H 1 noname 0.0444 44 H12 6.5087 -3.1714 0.4475 H 1 noname 0.0444 45 H13 -3.7939 0.9339 0.0726 H 1 noname 0.0630 46 H14 9.3036 0.6542 1.2856 H 1 noname 0.0443 47 H15 8.6167 -0.2673 2.7834 H 1 noname 0.0443 48 H16 8.9662 -3.4472 1.0946 H 1 noname 0.0443 49 H17 8.5543 -2.3892 -0.4139 H 1 noname 0.0443 50 H18 -5.1110 -0.5212 -0.0279 H 1 noname 0.0652 51 H19 -1.8217 -3.4368 -0.1279 H 1 noname 0.0630 52 H20 -3.4349 -5.3338 -0.2562 H 1 noname 0.0651 53 H21 11.3317 -0.8057 0.8546 H 1 noname 0.0394 54 H22 10.6557 -1.9474 -0.3320 H 1 noname 0.0394 55 H23 10.1280 -0.2474 -0.3320 H 1 noname 0.0394 56 H24 -9.3512 -3.6800 -0.3187 H 1 noname 0.1278 57 H25 -8.7930 -5.3379 -0.3187 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 10 12 2 16 11 15 2 17 13 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 15 18 1 22 16 20 1 23 17 21 1 24 19 22 2 25 19 23 1 26 20 24 1 27 21 24 1 28 22 25 1 29 23 26 2 30 24 27 1 31 25 28 1 32 25 29 2 33 26 29 1 34 28 30 2 35 29 31 1 36 30 32 1 37 30 31 1 38 5 33 1 39 5 34 1 40 6 35 1 41 6 36 1 42 8 37 1 43 9 38 1 44 11 39 1 45 14 40 1 46 16 41 1 47 16 42 1 48 17 43 1 49 17 44 1 50 18 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 23 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 27 55 1 61 32 56 1 62 32 57 1 @SUBSTRUCTURE 1 noname 1