# taken from SI of DOI: 10.1038/s41467-018-05498-6
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
100 111
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 N1    -8.8678    -0.9809     0.5568 N
2 N2    -8.2650    -3.0137    -1.1796 N
3 C3    -9.1442     0.0227     1.3756 C
4 C4   -10.4718     0.3801     1.7156 C
5 C5   -11.5084    -0.3504     1.1894 C
6 C6   -11.2357    -1.4307     0.3246 C
7 C7   -12.2727    -2.2510    -0.2339 C
8 C8   -11.9703    -3.2943    -1.0456 C
9 C9   -10.6069    -3.5917    -1.3813 C
10 C10   -10.2519    -4.6570    -2.2345 C
11 C11    -8.9312    -4.8771    -2.5378 C
12 C12    -7.9512    -4.0164    -1.9854 C
13 C13    -9.5545    -2.7980    -0.8692 C
14 C14    -9.8777    -1.6971     0.0328 C
15 C15    -6.5097    -4.1720    -2.3083 C
16 C16    -5.9425    -5.4068    -2.6377 C
17 C17    -4.5798    -5.5157    -2.8958 C
18 C18    -3.7510    -4.3901    -2.8498 C
19 C19    -4.3282    -3.1502    -2.5391 C
20 C20    -5.6822    -3.0448    -2.2618 C
21 C21    -2.2823    -4.4754    -3.0325 C
22 C22    -1.5384    -5.4770    -2.3966 C
23 C23    -0.1499    -5.4208    -2.3741 C
24 C24     0.5389    -4.3709    -2.9943 C
25 C25    -0.2024    -3.4364    -3.7254 C
26 C26    -1.5904    -3.4838    -3.7376 C
27 C27     1.9640    -4.1022    -2.6849 C
28 C28     2.3289    -4.1215    -1.3365 C
29 C29     3.5373    -3.5971    -0.9098 C
30 C30     4.4259    -3.0079    -1.8190 C
31 C31     4.1167    -3.1027    -3.1845 C
32 C32     2.9039    -3.6365    -3.6122 C
33 C33     5.4079    -2.0431    -1.2629 C
34 C34     5.8838    -2.1594     0.0515 C
35 C35     6.2194    -1.0312     0.7868 C
36 C36     6.0575     0.2552     0.2437 C
37 C37     5.8863     0.3298    -1.1462 C
38 C38     5.5638    -0.8000    -1.8867 C
39 C39     5.6498     1.4163     1.0864 C
40 C40     5.3587     2.6678     0.5176 C
41 C41     4.4544     3.5380     1.1094 C
42 C42     3.7975     3.1957     2.2986 C
43 C43     4.2565     2.0586     2.9738 C
44 C44     5.1638     1.1896     2.3819 C
45 C45     2.4779     3.7690     2.6616 C
46 C46     1.5963     4.1159     1.6286 C
47 C47     0.2307     4.2324     1.8547 C
48 C48    -0.2970     4.0079     3.1327 C
49 C49     0.6002     3.8253     4.1941 C
50 C50     1.9647     3.7100     3.9643 C
51 C51    -1.7468     3.7385     3.2848 C
52 C52    -2.1502     2.6531     4.0761 C
53 C53    -3.4453     2.1631     4.0107 C
54 C54    -4.3885     2.7520     3.1614 C
55 C55    -4.0192     3.9025     2.4565 C
56 C56    -2.7153     4.3835     2.5074 C
57 C57    -5.6713     2.0735     2.8653 C
58 C58    -5.6561     0.6932     2.6220 C
59 C59    -6.7854     0.0399     2.1526 C
60 C60    -7.9766     0.7436     1.9422 C
61 C61    -8.0119     2.1119     2.2334 C
62 C62    -6.8701     2.7701     2.6786 C
63 H63   -10.6559     1.1939     2.4088 H
64 H64   -12.5397    -0.1183     1.4433 H
65 H65   -13.3049    -2.0210     0.0160 H
66 H66   -12.7541    -3.9210    -1.4622 H
67 H67   -11.0326    -5.2856    -2.6554 H
68 H68    -8.6411    -5.6716    -3.2166 H
69 H69    -6.5597    -6.3007    -2.6606 H
70 H70    -4.1523    -6.4844    -3.1398 H
71 H71    -3.6943    -2.2699    -2.4689 H
72 H72    -6.1249    -2.0925    -1.9883 H
73 H73    -2.0566    -6.2630    -1.8524 H
74 H74     0.4131    -6.1758    -1.8301 H
75 H75     0.3140    -2.6146    -4.2136 H
76 H76    -2.1513    -2.7170    -4.2648 H
77 H77     1.5907    -4.4119    -0.5966 H
78 H78     3.7226    -3.5192     0.1574 H
79 H79     4.8055    -2.6955    -3.9202 H
80 H80     2.6642    -3.6477    -4.6725 H
81 H81     5.8913    -3.1312     0.5421 H
82 H82     6.4872    -1.1610     1.8318 H
83 H83     5.8184     1.2961    -1.6353 H
84 H84     5.2474    -0.6707    -2.9181 H
85 H85     5.7532     2.9313    -0.4570 H
86 H86     4.1816     4.4502     0.5840 H
87 H87     3.7843     1.7613     3.9056 H
88 H88     5.3634     0.2473     2.8804 H
89 H89     1.9606     4.1699     0.6071 H
90 H90    -0.4373     4.3756     1.0053 H
91 H91     0.2162     3.7199     5.2054 H
92 H92     2.6326     3.5119     4.7984 H
93 H93    -1.4120     2.1320     4.6791 H
94 H94    -3.7192     1.2811     4.5832 H
95 H95    -4.7376     4.3698     1.7860 H
96 H96    -2.4309     5.2288     1.8854 H
97 H97    -4.7230     0.1454     2.7278 H
98 H98    -6.7510    -1.0159     1.9032 H
99 H99    -8.9246     2.6786     2.0671 H
100 H100    -6.8995     3.8406     2.8637 H
@<TRIPOS>BOND
1 1 3 Ar
2 1 14 Ar
3 2 12 Ar
4 2 13 Ar
5 3 4 Ar
6 3 60 1
7 4 5 Ar
8 4 63 1
9 5 6 Ar
10 5 64 1
11 6 7 1
12 6 14 Ar
13 7 8 2
14 7 65 1
15 8 9 1
16 8 66 1
17 9 10 Ar
18 9 13 Ar
19 10 11 Ar
20 10 67 1
21 11 12 Ar
22 11 68 1
23 12 15 1
24 13 14 1
25 15 16 Ar
26 15 20 Ar
27 16 17 Ar
28 16 69 1
29 17 18 Ar
30 17 70 1
31 18 19 Ar
32 18 21 1
33 19 20 Ar
34 19 71 1
35 20 72 1
36 21 22 Ar
37 21 26 Ar
38 22 23 Ar
39 22 73 1
40 23 24 Ar
41 23 74 1
42 24 25 Ar
43 24 27 1
44 25 26 Ar
45 25 75 1
46 26 76 1
47 27 28 Ar
48 27 32 Ar
49 28 29 Ar
50 28 77 1
51 29 30 Ar
52 29 78 1
53 30 31 Ar
54 30 33 1
55 31 32 Ar
56 31 79 1
57 32 80 1
58 33 34 Ar
59 33 38 Ar
60 34 35 Ar
61 34 81 1
62 35 36 Ar
63 35 82 1
64 36 37 Ar
65 36 39 1
66 37 38 Ar
67 37 83 1
68 38 84 1
69 39 40 Ar
70 39 44 Ar
71 40 41 Ar
72 40 85 1
73 41 42 Ar
74 41 86 1
75 42 43 Ar
76 42 45 1
77 43 44 Ar
78 43 87 1
79 44 88 1
80 45 46 Ar
81 45 50 Ar
82 46 47 Ar
83 46 89 1
84 47 48 Ar
85 47 90 1
86 48 49 Ar
87 48 51 1
88 49 50 Ar
89 49 91 1
90 50 92 1
91 51 52 Ar
92 51 56 Ar
93 52 53 Ar
94 52 93 1
95 53 54 Ar
96 53 94 1
97 54 55 Ar
98 54 57 1
99 55 56 Ar
100 55 95 1
101 56 96 1
102 57 58 Ar
103 57 62 Ar
104 58 59 Ar
105 58 97 1
106 59 60 Ar
107 59 98 1
108 60 61 Ar
109 61 62 Ar
110 61 99 1
111 62 100 1