@MOLECULE 50349622 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6675 -11.5092 -6.9886 O.2 1 noname -0.2544 2 C1 0.2805 -10.8809 -6.4699 C.2 1 noname 0.1202 3 N1 0.3880 -9.5580 -6.6543 N.3 1 noname -0.1234 4 N2 1.1892 -11.5303 -5.7295 N.3 1 noname -0.1233 5 C2 -0.5207 -8.9087 -7.3947 C.2 1 noname -0.0020 6 C3 1.0816 -12.8532 -5.5451 C.2 1 noname -0.0053 7 C4 -1.1670 -9.6113 -8.4634 C.2 1 noname -0.0215 8 C5 -0.8072 -7.5422 -7.0875 C.2 1 noname -0.0215 9 C6 2.0243 -13.5267 -4.7771 C.2 1 noname -0.0198 10 C7 0.0275 -13.5518 -6.1219 C.2 1 noname -0.0198 11 C8 -2.1323 -8.9077 -9.2419 C.2 1 noname -0.0104 12 C9 -1.7770 -6.8476 -7.8755 C.2 1 noname -0.0104 13 C10 1.9127 -14.8990 -4.5858 C.2 1 noname -0.0099 14 C11 -0.0841 -14.9241 -5.9307 C.2 1 noname -0.0099 15 C12 -2.4473 -7.5123 -8.9484 C.2 1 noname -0.0177 16 C13 0.8585 -15.5977 -5.1626 C.2 1 noname -0.0110 17 C14 -3.4182 -6.7663 -9.6951 C.2 1 noname 0.0919 18 C15 0.7470 -16.9699 -4.9714 C.2 1 noname 0.0106 19 N3 -3.7842 -5.4492 -9.5464 N.2 1 noname -0.2032 20 N4 -4.0378 -7.4542 -10.6779 N.2 1 noname -0.2215 21 O2 -0.2010 -17.5982 -5.4901 O.2 1 noname -0.2964 22 N5 1.6557 -17.6193 -4.2310 N.3 1 noname -0.0772 23 C16 -4.7131 -4.8412 -10.3439 C.2 1 noname 0.1320 24 C17 -4.9509 -6.9008 -11.5104 C.2 1 noname 0.1087 25 C18 1.5425 -19.0113 -4.0370 C.3 1 noname 0.0158 26 O3 -5.0450 -3.5457 -10.1595 O.3 1 noname -0.2063 27 N6 -5.2964 -5.5826 -11.3339 N.2 1 noname -0.1900 28 N7 -5.4467 -7.7251 -12.4555 N.3 1 noname -0.0525 29 C19 2.6980 -19.4997 -3.1610 C.3 1 noname 0.0106 30 C20 -6.1302 -3.4603 -9.2477 C.3 1 noname 0.0456 31 C21 -6.8650 -7.9561 -12.5506 C.3 1 noname 0.0296 32 C22 -4.5473 -8.5578 -13.2207 C.3 1 noname 0.0296 33 N8 2.5806 -20.9430 -2.9598 N.3 1 noname -0.3080 34 C23 -7.2621 -9.4697 -12.8056 C.3 1 noname 0.0600 35 C24 -4.7700 -10.0568 -12.8146 C.3 1 noname 0.0600 36 C25 3.6847 -21.4098 -2.1228 C.3 1 noname -0.0136 37 C26 2.6299 -21.6211 -4.2542 C.3 1 noname -0.0136 38 O4 -6.1804 -10.4573 -12.6576 O.3 1 noname -0.3786 39 H1 1.1540 -9.0504 -6.2352 H 1 noname 0.1385 40 H2 1.9552 -11.0226 -5.3104 H 1 noname 0.1385 41 H3 -0.9306 -10.6534 -8.6784 H 1 noname 0.0639 42 H4 -0.2955 -7.0389 -6.2672 H 1 noname 0.0639 43 H5 2.8509 -12.9789 -4.3248 H 1 noname 0.0639 44 H6 -0.7117 -13.0237 -6.7242 H 1 noname 0.0639 45 H7 -2.6274 -9.4342 -10.0578 H 1 noname 0.0630 46 H8 -2.0069 -5.8048 -7.6570 H 1 noname 0.0630 47 H9 2.6519 -15.4272 -3.9836 H 1 noname 0.0631 48 H10 -0.9107 -15.4720 -6.3830 H 1 noname 0.0631 49 H11 2.4055 -17.0743 -3.8300 H 1 noname 0.1313 50 H12 0.6140 -19.1509 -3.4834 H 1 noname 0.0446 51 H13 1.6578 -19.4509 -5.0277 H 1 noname 0.0446 52 H14 3.6212 -19.3486 -3.7203 H 1 noname 0.0443 53 H15 2.5774 -19.0486 -2.1761 H 1 noname 0.0443 54 H16 -5.7501 -3.4902 -8.2266 H 1 noname 0.0536 55 H17 -6.6670 -2.5253 -9.4083 H 1 noname 0.0536 56 H18 -6.8067 -4.2998 -9.4083 H 1 noname 0.0536 57 H19 -7.2414 -7.6786 -11.5661 H 1 noname 0.0459 58 H20 -7.1643 -7.3850 -13.4294 H 1 noname 0.0459 59 H21 -4.8526 -8.4365 -14.2600 H 1 noname 0.0459 60 H22 -3.5446 -8.2649 -12.9094 H 1 noname 0.0459 61 H23 -7.9738 -9.7444 -12.0270 H 1 noname 0.0580 62 H24 -7.5451 -9.5489 -13.8552 H 1 noname 0.0580 63 H25 -4.4073 -10.6647 -13.6435 H 1 noname 0.0580 64 H26 -4.3419 -10.1804 -11.8199 H 1 noname 0.0580 65 H27 3.4172 -21.2967 -1.0722 H 1 noname 0.0394 66 H28 3.8835 -22.4601 -2.3361 H 1 noname 0.0394 67 H29 4.5766 -20.8206 -2.3361 H 1 noname 0.0394 68 H30 2.6240 -22.7000 -4.0996 H 1 noname 0.0394 69 H31 1.7619 -21.3344 -4.8478 H 1 noname 0.0394 70 H32 3.5406 -21.3344 -4.7801 H 1 noname 0.0394 @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 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 31 34 1 37 32 35 1 38 33 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 3 39 1 43 4 40 1 44 7 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 11 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 22 49 1 53 25 50 1 54 25 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 34 61 1 65 34 62 1 66 35 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 @SUBSTRUCTURE 1 noname 1