@MOLECULE 178290 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 7.6964 9.1938 7.6506 F 1 noname -0.1506 2 C1 6.4735 8.8739 7.9587 C.2 1 noname 0.0779 3 C2 5.6293 8.2058 7.0229 C.2 1 noname 0.0477 4 C3 5.9348 9.1795 9.2407 C.2 1 noname 0.0552 5 N1 6.2726 7.9809 5.8262 N.3 1 noname -0.1104 6 C4 4.2639 7.8271 7.3526 C.2 1 noname 0.0130 7 N2 4.6307 8.8088 9.5091 N.2 1 noname -0.2421 8 C5 5.5625 7.4728 4.7216 C.2 1 noname 0.1219 9 C6 3.7739 8.1539 8.6475 C.2 1 noname -0.0010 10 O1 4.3147 7.4640 4.7953 O.2 1 noname -0.2542 11 N3 6.1465 6.9722 3.5369 N.3 1 noname -0.1241 12 C7 5.3959 6.2224 2.6641 C.2 1 noname -0.0064 13 C8 4.2784 5.3686 3.0359 C.2 1 noname -0.0248 14 C9 5.8123 6.3676 1.3090 C.2 1 noname -0.0248 15 C10 3.5090 4.7391 2.0182 C.2 1 noname -0.0200 16 C11 5.0362 5.7218 0.3091 C.2 1 noname -0.0200 17 C12 3.8607 4.9582 0.6358 C.2 1 noname -0.0274 18 C13 3.0675 4.4000 -0.4383 C.2 1 noname 0.0739 19 N4 2.5306 3.1781 -0.1654 N.2 1 noname -0.2351 20 C14 2.7875 4.9773 -1.7225 C.2 1 noname 0.0425 21 C15 1.7615 2.4711 -1.0160 C.2 1 noname 0.1043 22 C16 3.2541 6.3269 -2.1296 C.2 1 noname 0.0384 23 C17 1.9914 4.2312 -2.6287 C.2 1 noname 0.1077 24 N5 1.5301 3.0142 -2.2389 N.2 1 noname -0.2063 25 N6 1.2090 1.2833 -0.6253 N.3 1 noname -0.0489 26 O2 4.4592 6.6477 -2.2156 O.2 1 noname -0.2883 27 N7 2.1385 7.2476 -2.4214 N.3 1 noname -0.0608 28 O3 1.6573 4.6270 -3.9069 O.3 1 noname -0.2253 29 C18 0.2071 1.1598 0.4006 C.3 1 noname 0.0412 30 C19 1.3511 0.0315 -1.3106 C.3 1 noname 0.0412 31 C20 1.6254 7.1404 -3.8041 C.3 1 noname 0.0353 32 C21 1.6111 8.1454 -1.4707 C.3 1 noname 0.0034 33 C22 0.8632 5.8213 -4.0719 C.3 1 noname 0.0843 34 C23 0.7825 0.2250 1.5309 C.3 1 noname 0.0628 35 C24 -0.9042 0.4625 -0.4253 C.3 1 noname -0.0332 36 C25 2.0273 -0.9824 -0.3060 C.3 1 noname 0.0628 37 C26 -0.1457 -0.2837 -1.5616 C.3 1 noname -0.0332 38 C27 0.4786 7.4645 -0.6995 C.3 1 noname -0.0519 39 C28 0.2733 5.8505 -5.4833 C.3 1 noname -0.0342 40 C29 -0.2364 5.7466 -3.0106 C.3 1 noname -0.0342 41 O4 1.2859 -1.0375 0.9655 O.3 1 noname -0.3780 42 H1 6.5146 9.6917 10.0085 H 1 noname 0.0871 43 H2 7.2590 8.1873 5.7591 H 1 noname 0.1386 44 H3 3.6201 7.3080 6.6426 H 1 noname 0.0656 45 H4 2.7631 7.9077 8.9728 H 1 noname 0.0839 46 H5 7.1142 7.1528 3.3109 H 1 noname 0.1385 47 H6 4.0168 5.2000 4.0805 H 1 noname 0.0639 48 H7 6.6939 6.9524 1.0463 H 1 noname 0.0639 49 H8 2.6678 4.1023 2.2919 H 1 noname 0.0630 50 H9 5.3492 5.8141 -0.7309 H 1 noname 0.0630 51 H10 -0.0856 2.1071 0.8535 H 1 noname 0.0496 52 H11 1.9567 0.0803 -2.2156 H 1 noname 0.0496 53 H12 0.9007 7.9487 -3.9017 H 1 noname 0.0465 54 H13 2.5133 7.1253 -4.4363 H 1 noname 0.0465 55 H14 2.4268 8.3406 -0.7746 H 1 noname 0.0433 56 H15 1.1832 8.9624 -2.0517 H 1 noname 0.0433 57 H16 1.6576 0.7182 1.9540 H 1 noname 0.0583 58 H17 -0.0473 -0.0615 2.1770 H 1 noname 0.0583 59 H18 -1.3704 -0.2877 0.2134 H 1 noname 0.0284 60 H19 -1.5130 1.2408 -0.8855 H 1 noname 0.0284 61 H20 1.9371 -1.9813 -0.7328 H 1 noname 0.0583 62 H21 3.0095 -0.5870 -0.0471 H 1 noname 0.0583 63 H22 -0.4270 0.1763 -2.5089 H 1 noname 0.0284 64 H23 -0.2887 -1.3538 -1.4117 H 1 noname 0.0284 65 H24 0.6536 7.5697 0.3712 H 1 noname 0.0243 66 H25 -0.4709 7.9321 -0.9601 H 1 noname 0.0243 67 H26 0.4463 6.4066 -0.9601 H 1 noname 0.0243 68 H27 0.1257 4.8300 -5.8366 H 1 noname 0.0260 69 H28 -0.6841 6.3712 -5.4662 H 1 noname 0.0260 70 H29 0.9582 6.3712 -6.1526 H 1 noname 0.0260 71 H30 0.2136 5.7772 -2.0184 H 1 noname 0.0260 72 H31 -0.9134 6.5927 -3.1288 H 1 noname 0.0260 73 H32 -0.7928 4.8168 -3.1288 H 1 noname 0.0260 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 24 1 31 25 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 30 37 1 40 31 33 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 35 37 1 46 36 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 11 46 1 52 13 47 1 53 14 48 1 54 15 49 1 55 16 50 1 56 29 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 32 55 1 61 32 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1