69950197
  -OEChem-04252406473D

 70 73  0     0  0  0  0  0  0999 V2000
    1.4561   -3.5808   -0.7504 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080   -1.4311   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -1.8286    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -0.7624   -1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    0.3686    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    2.4487    1.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    1.0350    1.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    2.5801   -0.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    2.7064   -2.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    0.6806    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.5681   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.1823    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.8504   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.5271    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    1.5813    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -0.4788    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -0.2961   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.3307    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.6749   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688   -0.2297   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    3.8330    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    2.0001    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -2.3785    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -1.7226   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -2.5743   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0886   -0.8852   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4587   -0.8348   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.6026    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.1241   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.1328   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.3917    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.6730   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -0.8543    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -0.3216   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -3.1795    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   -0.0845   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    2.4572    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    1.9305   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.4951    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    1.0323    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    1.5841   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.0257   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -1.4416    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -0.8375    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.0297    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    2.1965    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.3309   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    0.2184   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.2090    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.0128   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223   -0.7417    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2506    0.8155    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    4.5251    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    4.0302   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    4.0709    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -3.0425    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -1.8660   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7631    0.2063   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -1.3481    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1806   -1.3342   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.8193    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    1.0643   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    2.8568   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    3.4020   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758   -3.8363    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -3.3653   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -3.4048    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -0.5553   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -0.1675    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    0.9690   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  2  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 34  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  2  0  0  0  0
 19 50  1  0  0  0  0
 20 26  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69950197

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
72
87
63
18
83
57
65
122
116
78
120
89
11
92
126
25
56
71
19
129
31
118
62
88
40
75
104
128
21
14
117
28
114
16
131
69
51
24
121
74
44
105
61
124
39
66
103
15
119
48
52
34
77
102
20
29
123
70
23
17
112
46
84
94
55
22
49
96
109
26
64
50
8
107
100
76
10
93
35
41
79
67
98
43
27
53
68
59
99
80
38
111
47
6
45
58
125
32
13
33
110
12
101
95
36
90
42
106
4
73
97
108
60
2
86
85
113
54
130
115
9
91
7
82
81
30
3
37
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.19
10 0.14
13 0.27
14 0.27
15 0.37
16 -0.14
17 0.27
18 -0.15
19 -0.15
2 -0.57
20 0.06
21 0.37
22 0.72
23 -0.15
24 -0.15
25 0.19
26 0.45
27 0.06
28 0.31
29 0.41
3 -0.36
31 -0.15
32 -0.15
33 0.08
34 0.08
35 0.28
36 0.28
4 -0.36
49 0.15
5 -0.81
50 0.15
56 0.15
57 0.15
6 -0.84
61 0.15
62 0.15
63 0.4
64 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 9 donor
4 6 7 8 22 cation
6 16 18 19 23 24 25 rings
6 28 30 31 32 33 34 rings
6 5 10 11 12 13 14 rings
6 7 8 22 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042B5AF500000001

> <PUBCHEM_MMFF94_ENERGY>
143.5516

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15068620505083140872
11513181 2 17841164255410917870
11578080 2 17388816379892718229
11828532 37 16056024901068671319
12166972 35 18409728456483783188
12422481 6 17908724829721487216
12788726 201 18341905035292176864
12838863 1 18337386050807329626
13617811 41 18408038524988287944
13811026 1 18412543231967667016
14040221 8 18339631241541799789
14068700 675 18342739589881391664
14294032 229 17843700863249338945
15183329 4 17821730524417336801
15849732 13 18410013252097474036
17349148 13 18341622481787687600
20028762 73 17846781810155582663
20691752 17 17828511088646442034
20771845 140 17275101726394931159
21033648 29 14851889222185822985
21344244 246 18340210695841567302
21781051 124 18337113483803696771
23559900 14 17603589664019187585
3633792 109 18261114084075703820
4098825 35 18115019707336447957
463206 1 18271238413209091255
484989 97 18264214793171527643
5104073 3 12463031899932663927
57527452 28 17489873734588734910
58260988 393 13758087272192954379
59755656 215 18412829066563257023
6669772 16 18055902432121184696

> <PUBCHEM_SHAPE_MULTIPOLES>
691.08
18.54
3.3
1.74
29.83
0.41
0.06
-9.55
7.93
-2.87
-0.13
-0.12
0.35
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1480.904

> <PUBCHEM_SHAPE_VOLUME>
384.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$