@MOLECULE 178448 85 91 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4317 2.5032 -7.5810 F 1 noname -0.1579 2 C1 0.7235 2.0071 -7.2466 C.2 1 noname 0.0542 3 C2 1.4047 1.0961 -8.1053 C.2 1 noname 0.0417 4 C3 1.3392 2.3589 -6.0161 C.2 1 noname 0.0296 5 N1 0.8257 0.9108 -9.3311 N.3 1 noname -0.1106 6 C4 2.6387 0.4489 -7.7187 C.2 1 noname -0.0111 7 C5 2.6151 1.7811 -5.6621 C.2 1 noname -0.0137 8 C6 1.6205 0.9858 -10.4969 C.2 1 noname 0.1280 9 C7 3.2414 0.7861 -6.4891 C.2 1 noname -0.0241 10 C8 3.2635 2.2031 -4.4531 C.2 1 noname 0.0740 11 O1 2.6814 1.6421 -10.4179 O.2 1 noname -0.2528 12 N2 1.3263 0.3843 -11.7524 N.3 1 noname -0.0975 13 N3 2.4503 2.3602 -3.3695 N.2 1 noname -0.2347 14 C9 4.6615 2.4558 -4.2598 C.2 1 noname 0.0430 15 C10 2.2741 0.3585 -12.7487 C.2 1 noname 0.0333 16 C11 2.8474 2.7074 -2.1181 C.2 1 noname 0.1041 17 C12 5.6659 2.3870 -5.3601 C.2 1 noname 0.0384 18 C13 5.1114 2.7754 -2.9411 C.2 1 noname 0.1077 19 N4 1.8497 -0.0058 -14.0026 N.2 1 noname -0.2146 20 C14 3.6565 0.6924 -12.5621 C.2 1 noname 0.0514 21 N5 4.1893 2.8847 -1.9390 N.2 1 noname -0.2059 22 N6 1.8953 2.8623 -1.1262 N.3 1 noname -0.0527 23 O2 5.8202 1.3732 -6.0748 O.2 1 noname -0.2883 24 N7 6.4627 3.6182 -5.5336 N.3 1 noname -0.0608 25 O3 6.4491 2.8886 -2.5743 O.3 1 noname -0.2253 26 C15 2.6433 -0.1108 -15.1206 C.2 1 noname 0.0282 27 N8 4.4416 0.5892 -13.6570 N.2 1 noname -0.2379 28 C16 0.6048 3.4719 -1.4836 C.3 1 noname 0.0325 29 C17 2.2235 2.4207 0.2325 C.3 1 noname 0.0325 30 C18 7.6395 3.6575 -4.6471 C.3 1 noname 0.0353 31 C19 6.1344 4.6420 -6.4458 C.3 1 noname 0.0034 32 C20 7.2544 3.9343 -3.1743 C.3 1 noname 0.0843 33 C21 4.0319 0.1844 -14.9066 C.2 1 noname 0.0559 34 C22 -0.2125 3.9464 -0.2264 C.3 1 noname 0.0713 35 C23 1.2170 2.9798 1.3063 C.3 1 noname 0.0713 36 C24 5.2278 5.6655 -5.7590 C.3 1 noname -0.0519 37 C25 8.5239 4.1394 -2.3452 C.3 1 noname -0.0342 38 C26 6.3829 5.1917 -3.1881 C.3 1 noname -0.0342 39 N9 5.0417 -0.0022 -15.8308 N.3 1 noname -0.0878 40 O4 0.7135 4.2569 0.8441 O.3 1 noname -0.3721 41 C27 -1.0407 2.8087 0.3957 C.3 1 noname -0.0229 42 C28 -0.0811 2.1534 1.4115 C.3 1 noname -0.0229 43 C29 5.4099 0.9998 -16.8182 C.3 1 noname 0.0282 44 C30 5.8578 -1.2004 -15.7086 C.3 1 noname 0.0282 45 C31 6.9439 1.3411 -16.7574 C.3 1 noname 0.0599 46 C32 7.3479 -0.8144 -15.4225 C.3 1 noname 0.0599 47 O5 7.7398 0.5431 -15.8235 O.3 1 noname -0.3786 48 H1 0.8389 3.0635 -5.3518 H 1 noname 0.0660 49 H2 -0.1657 0.7229 -9.3745 H 1 noname 0.1386 50 H3 3.1159 -0.2955 -8.3561 H 1 noname 0.0640 51 H4 4.1648 0.2921 -6.1866 H 1 noname 0.0630 52 H5 0.4259 -0.0330 -11.9402 H 1 noname 0.1401 53 H6 4.0965 1.0143 -11.6182 H 1 noname 0.0874 54 H7 2.2145 -0.3991 -16.0803 H 1 noname 0.0874 55 H8 0.8660 4.3623 -2.0554 H 1 noname 0.0462 56 H9 0.0380 2.6687 -1.9544 H 1 noname 0.0462 57 H10 2.1073 1.3372 0.2086 H 1 noname 0.0462 58 H11 3.1995 2.8596 0.4397 H 1 noname 0.0462 59 H12 8.0608 2.6529 -4.6843 H 1 noname 0.0465 60 H13 8.2285 4.5085 -4.9891 H 1 noname 0.0465 61 H14 7.0793 5.1306 -6.6835 H 1 noname 0.0433 62 H15 5.5601 4.1537 -7.2331 H 1 noname 0.0433 63 H16 -0.8171 4.8066 -0.5140 H 1 noname 0.0616 64 H17 1.7454 3.0517 2.2569 H 1 noname 0.0616 65 H18 5.3184 5.5632 -4.6776 H 1 noname 0.0243 66 H19 5.5258 6.6713 -6.0551 H 1 noname 0.0243 67 H20 4.1934 5.4910 -6.0551 H 1 noname 0.0243 68 H21 8.2756 4.0993 -1.2846 H 1 noname 0.0260 69 H22 9.2422 3.3540 -2.5801 H 1 noname 0.0260 70 H23 8.9582 5.1112 -2.5801 H 1 noname 0.0260 71 H24 6.1707 5.4980 -2.1638 H 1 noname 0.0260 72 H25 6.9101 5.9935 -3.7052 H 1 noname 0.0260 73 H26 5.4472 4.9796 -3.7052 H 1 noname 0.0260 74 H27 -1.8621 3.2596 0.9525 H 1 noname 0.0294 75 H28 -1.2486 2.0801 -0.3879 H 1 noname 0.0294 76 H29 0.1368 1.1443 1.0618 H 1 noname 0.0294 77 H30 -0.4944 2.3073 2.4083 H 1 noname 0.0294 78 H31 5.2133 0.5286 -17.7811 H 1 noname 0.0459 79 H32 4.8597 1.8945 -16.5267 H 1 noname 0.0459 80 H33 5.4731 -1.7224 -14.8325 H 1 noname 0.0459 81 H34 5.8177 -1.6770 -16.6881 H 1 noname 0.0459 82 H35 7.3605 1.0948 -17.7340 H 1 noname 0.0580 83 H36 7.0257 2.3568 -16.3703 H 1 noname 0.0580 84 H37 7.4702 -0.8184 -14.3394 H 1 noname 0.0580 85 H38 7.9647 -1.4644 -16.0430 H 1 noname 0.0580 @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 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 39 44 1 49 41 42 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 47 1 54 4 48 1 55 5 49 1 56 6 50 1 57 9 51 1 58 12 52 1 59 20 53 1 60 26 54 1 61 28 55 1 62 28 56 1 63 29 57 1 64 29 58 1 65 30 59 1 66 30 60 1 67 31 61 1 68 31 62 1 69 34 63 1 70 35 64 1 71 36 65 1 72 36 66 1 73 36 67 1 74 37 68 1 75 37 69 1 76 37 70 1 77 38 71 1 78 38 72 1 79 38 73 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 45 82 1 89 45 83 1 90 46 84 1 91 46 85 1 @SUBSTRUCTURE 1 noname 1