70678824
  -OEChem-04232408563D

 50 51  0     1  0  0  0  0  0999 V2000
   -0.1855    0.8231    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.0620    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.1421   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    2.8241   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.6078    1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -2.3484    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320    1.5294    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.9608    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    1.7469   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -3.4076    1.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.8795   -0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.5294   -0.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4779   -0.8593    0.3526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0137    1.6105    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3494    1.0290   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3450    1.2045   -0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5146    1.3492    0.9234 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8592   -1.1162   -0.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8299    1.4275    0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0205    0.1925   -0.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7818   -0.0167   -1.6119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4588    2.2015   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -1.2803   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -3.0670    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -3.9355   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.5373   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -0.9215    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.7810    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    1.8775   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.1239   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    0.6079    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -1.2130   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    2.3335   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    0.3058   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    0.8418   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.7306   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    2.2656    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    3.1970   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -2.1854   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -1.3527   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -1.2793   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.6938   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    3.2822    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -2.6922   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.5829    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -1.6720   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    2.3941   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -3.5278    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -4.9509    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -3.9771   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70678824

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.57
11 -0.73
12 0.28
13 0.3
14 0.28
15 0.56
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
24 0.57
25 0.06
3 -0.56
36 0.37
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 12 13 14 16 18 rings
6 3 15 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0436792800000001

> <PUBCHEM_MMFF94_ENERGY>
63.221

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.557

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18335697218306224794
12236239 1 18202847638578061268
12553582 1 17833262026307577307
12788726 201 17846224353639315137
13140716 1 18334016060441977858
13583140 156 18117846500002045581
14178342 30 17908972219579117816
14251740 79 18119803870400088502
14787075 74 18195804287871852167
14790565 3 18410017615320711532
14931854 50 18268415992498584655
17138139 8 17911771855604794999
20739085 24 18188782630349194060
22182313 1 18055098668563958470
2255824 54 18337671884906320226
23402539 116 18271243919320592428
23419403 2 16767891742175719298
23558518 356 17610626697625154400
23598288 3 18059288752521492277
23598291 2 18200305511954747749
283562 15 17685775027517829690
350125 39 18046071720142144202
352729 6 18122066678631418216
4409770 3 16752945058538721992
469060 322 16661483081551997535
474 4 18408884010120649016
59755656 520 18334580183000221758
633830 44 18412826858839050590
7097593 13 17836648526731969417
81228 2 17394724420503089555
8272917 22 18194127317853861249
9981440 41 17195139962134329872

> <PUBCHEM_SHAPE_MULTIPOLES>
450.81
8.84
3.91
1.33
2.11
3.51
0.42
-5.57
1.45
1.27
-1.26
-1.36
0.26
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.452

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$