@MOLECULE 222662 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 0.6379 1.6052 -1.3040 S.3 1 noname -0.0967 2 C1 1.1418 0.6904 0.1690 C.2 1 noname 0.0178 3 C2 -0.9772 1.7882 -2.0985 C.3 1 noname -0.0134 4 C3 2.5654 0.8347 0.2619 C.2 1 noname 0.0601 5 C4 0.5129 -0.0729 1.2498 C.2 1 noname 0.0460 6 N1 3.2775 0.2598 1.2472 N.2 1 noname -0.2364 7 N2 3.3559 1.5995 -0.5409 N.3 1 noname -0.0865 8 N3 1.3712 -0.5814 2.1918 N.2 1 noname -0.2485 9 C5 -0.8915 -0.3820 1.5162 C.2 1 noname -0.0084 10 C6 2.7322 -0.4552 2.2369 C.2 1 noname 0.0662 11 C7 3.8128 1.0937 -1.8248 C.3 1 noname 0.0282 12 C8 3.7094 2.9118 -0.0497 C.3 1 noname 0.0282 13 C9 -1.3945 -1.1578 2.6506 C.2 1 noname 0.0029 14 C10 -1.8090 0.1417 0.5552 C.2 1 noname 0.0029 15 C11 3.5580 -1.0428 3.2300 C.2 1 noname -0.0182 16 C12 5.2209 1.6499 -2.2055 C.3 1 noname 0.0599 17 C13 5.2558 3.0932 -0.1485 C.3 1 noname 0.0599 18 C14 -2.8062 -1.3835 2.7618 C.2 1 noname 0.0063 19 C15 -3.1970 -0.1007 0.6943 C.2 1 noname 0.0063 20 C16 2.8706 -1.8820 4.1531 C.2 1 noname -0.0126 21 C17 4.9928 -0.8702 3.2690 C.2 1 noname -0.0126 22 O1 5.9251 2.1252 -1.0206 O.3 1 noname -0.3786 23 N4 -3.6038 -0.8428 1.7785 N.2 1 noname -0.2428 24 C18 3.6041 -2.5690 5.1267 C.2 1 noname -0.0220 25 C19 5.7411 -1.5360 4.2829 C.2 1 noname -0.0220 26 C20 5.0255 -2.3464 5.2180 C.2 1 noname -0.0041 27 N5 5.7526 -2.8420 6.2752 N.3 1 noname -0.1236 28 C21 5.2810 -2.9394 7.5613 C.2 1 noname 0.1200 29 O2 4.1762 -2.3916 7.7798 O.2 1 noname -0.2544 30 N6 5.8840 -3.5664 8.6258 N.3 1 noname -0.1265 31 C22 5.3669 -3.7410 9.9030 C.2 1 noname -0.0215 32 C23 6.2210 -4.3549 10.8826 C.2 1 noname -0.0346 33 C24 4.0260 -3.3519 10.2917 C.2 1 noname -0.0346 34 C25 5.7510 -4.5666 12.2230 C.2 1 noname -0.0540 35 C26 3.5387 -3.5445 11.6107 C.2 1 noname -0.0540 36 C27 4.4194 -4.1518 12.5512 C.2 1 noname -0.0606 37 H1 -1.7500 1.8757 -1.3348 H 1 noname 0.0347 38 H2 -0.9771 2.6838 -2.7197 H 1 noname 0.0347 39 H3 -1.1776 0.9152 -2.7197 H 1 noname 0.0347 40 H4 3.9124 0.0176 -1.6829 H 1 noname 0.0459 41 H5 3.0988 1.4839 -2.5501 H 1 noname 0.0459 42 H6 3.2402 3.6166 -0.7361 H 1 noname 0.0459 43 H7 3.4340 2.9128 1.0049 H 1 noname 0.0459 44 H8 -0.7229 -1.5645 3.4067 H 1 noname 0.0645 45 H9 -1.4479 0.7293 -0.2889 H 1 noname 0.0645 46 H10 5.8166 0.8169 -2.5789 H 1 noname 0.0580 47 H11 5.0718 2.5341 -2.8252 H 1 noname 0.0580 48 H12 5.4322 4.0571 -0.6258 H 1 noname 0.0580 49 H13 5.6625 2.8933 0.8428 H 1 noname 0.0580 50 H14 -3.2614 -1.9515 3.5732 H 1 noname 0.0839 51 H15 -3.9341 0.2747 -0.0156 H 1 noname 0.0839 52 H16 1.7874 -1.9979 4.1146 H 1 noname 0.0630 53 H17 5.5062 -0.2433 2.5400 H 1 noname 0.0630 54 H18 3.0840 -3.2566 5.7937 H 1 noname 0.0639 55 H19 6.8243 -1.4290 4.3413 H 1 noname 0.0639 56 H20 6.6958 -3.1553 6.0950 H 1 noname 0.1385 57 H21 6.8063 -3.9388 8.4505 H 1 noname 0.1385 58 H22 7.2303 -4.6615 10.6076 H 1 noname 0.0639 59 H23 3.3567 -2.8958 9.5623 H 1 noname 0.0639 60 H24 6.3900 -5.0312 12.9739 H 1 noname 0.0623 61 H25 2.5303 -3.2388 11.8898 H 1 noname 0.0623 62 H26 4.0581 -4.3062 13.5679 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 3 38 1 43 3 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 19 51 1 56 20 52 1 57 21 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1