227044
  -OEChem-04262415423D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.9097    0.7816    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -2.5780   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    2.3256    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.2828    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -1.4583   -1.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    1.6741   -0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -1.2873    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -0.6762    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.2448   -0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -1.0292   -0.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5885   -1.2369   -0.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9669   -0.2854    0.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1190    0.4723   -0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3231    0.9214    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -0.1995    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.4086   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.6770   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    0.4075   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.4449    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.5867    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.9742   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -0.7705    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.0448   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    0.4551    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.6819    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -2.4399   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -0.9443   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.8009    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.9916   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314    2.5851    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -2.3036    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    1.0284   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.0546   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227044

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000376E40000003B

> <PUBCHEM_MMFF94_ENERGY>
37.686

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413101758605984875
11471102 20 17894623782073644894
11578080 2 18051094168925719304
11796584 16 17131564847138571406
12236239 1 18409449185215224281
12500047 106 17846776299775578591
12553582 1 18113894936362159258
12670546 56 18341886424433738661
13760787 5 17894348878365235566
14004511 7 18411699868242486449
14144814 61 18335135410038143642
14178342 30 18192135200194636554
14576447 43 18264198291506100318
15375462 189 18187079533923699088
15442244 35 18336261262821600312
16752209 62 18131060572030289487
16945 1 17894909663613058604
18186145 218 16950000322721295642
18785283 64 15938126463148705636
19422 9 18407757053567656843
200 152 18337382850987570327
20279233 1 15769776853485574813
20281475 54 18408595955454591818
20645477 70 17676753310709301050
21267235 1 18335989743542535306
23184049 59 18261115123509945713
23402539 116 18131348605036835309
23402655 69 18335420153611677652
23557571 272 16917356956680399341
23559900 14 17417820496053534452
23598291 2 18408315575457255751
34797466 226 17202213004814391548
34934 24 18335140912392474692
474 4 17824265019347794564
5104073 3 18334574659403345416
573450 72 18271799116657097115
6992083 37 18334012804782550541
74978 22 18337106894563676535
77492 1 18410008844833365227
7832392 63 18409731798205456424
84936 182 18051136083833314288
90525 40 18341050799976232879
9862522 239 18120085083911535621
9981440 41 17326893383617796272

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.85
2.02
1.04
0.13
0.21
0.03
-1.76
-0.49
-0.89
0.09
-0.28
0.06
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.154

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$