233380
    alatis_output_mol

 55 57  0     0  0  0  0  0  0999 V2000
   -8.0537   -1.7732   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    2.0470    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122   -0.8397   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    1.3124    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -0.8429    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    0.4099   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.1285   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.1742    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -0.3561    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    2.4645    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -2.7125    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -2.2949    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    3.0500   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.1593    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    3.4076    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -3.0553    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -1.6120   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.3075   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -1.1803   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    1.7398   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.8380   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.7941   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.2658   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    4.6813    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -4.1340    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -1.8112   -1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.1500   -2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -0.4887   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.4618   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991   -2.8035   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8243   -1.7567   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5170   -1.4707    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    1.3422   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727    2.6879    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9785    2.6791   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923   -1.1476   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    0.1753   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    2.0437    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    0.7136    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -1.8549    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.5599    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -0.2991   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    1.0083   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.1576   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063    1.1352   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    0.4172    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.8302    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.3554    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -0.9637    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    2.7581    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -3.3056    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -2.5719    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.7822   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    5.1981    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -4.5432    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  1  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  2  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  3  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  4  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 14  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9  6  1  0  0  0  0
  9 18  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 15  2  0  0  0  0
 10 50  1  0  0  0  0
 11 16  2  0  0  0  0
 11 51  1  0  0  0  0
 12 16  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 10  1  0  0  0  0
 14 22  2  0  0  0  0
 15 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 54  1  0  0  0  0
 25 16  1  0  0  0  0
 25 55  1  0  0  0  0
 26 18  2  0  0  0  0
 27 23  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
233380

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
11
35
68
85
87
99
3
54
114
86
96
65
118
48
105
106
110
101
82
39
91
16
119
28
14
23
102
104
71
40
90
83
8
26
73
115
108
117
17
31
61
15
13
94
79
34
88
38
80
103
55
76
116
44
7
64
9
5
51
25
107
36
57
47
2
41
4
74
53
67
63
12
75
100
59
92
72
81
46
6
24
21
98
20
112
78
22
113
37
89
84
19
49
58
42
45
77
93
70
66
18
50
10
52
109
27
56
43
95
69
30
29
33
60
111
32
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.17
10 -0.14
11 0.08
13 0.08
14 0.09
15 -0.15
16 0.09
17 0.08
18 0.06
2 -0.23
20 0.42
21 0.08
22 -0.15
25 0.63
26 -0.15
27 -0.15
28 0.08
3 -0.53
38 0.15
4 -0.57
43 0.15
49 0.15
5 -0.53
50 0.15
54 0.45
55 0.45
6 -0.57
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 23 hydrophobe
1 29 hydrophobe
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
4 7 8 9 12 hydrophobe
6 10 11 13 15 21 22 rings
6 14 16 17 26 27 28 rings
7 1 2 11 13 14 17 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
40

> <PUBCHEM_CONFORMER_ID>
00038FA400000001

> <PUBCHEM_MMFF94_ENERGY>
93.6195

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18337096908897342474
10165383 225 15913048746186546980
10930396 42 18191843808376420728
1100329 8 18264490761746625723
11578080 2 18044923585190461757
11796584 16 12468651499625392904
13140716 1 18264501752319711122
13782708 43 16916515726826583287
14394314 77 18341055138642418113
1454969 45 18342737446417741669
14787075 74 18342737412279549480
15728490 51 18201715219037386303
15927050 60 17621316170707314301
18603816 31 13046223939572917720
19319366 153 18260544550423065279
20028762 73 18411137991736477719
20511986 3 18116992187904236893
20567600 70 18338796831810600923
24771293 8 18412830204534515465
283562 15 18337391543822211297
392239 28 18410581703308019928
4258327 124 17459201836257564564
46194498 28 17560529387488565142
463206 1 18409169952681447227
484989 97 17969800759599508747
5486654 2 18336267924616556814
6004065 56 18339922744354003361
7097593 13 17108189001745184395

> <PUBCHEM_SHAPE_MULTIPOLES>
561.59
14.72
4.38
1.33
6.76
1.73
0.21
-0.84
1.5
0.48
-2.45
-0.39
-0.27
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1195.939

> <PUBCHEM_SHAPE_VOLUME>
311.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

