44397757
  -OEChem-04252410483D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.8710   -0.7951    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    1.8576    0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    1.0693   -1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -0.3945   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -3.1518    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.7051    0.5946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    1.6498    1.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    1.5203    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.2656   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0863    1.4503   -0.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9570   -0.2260   -0.7892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2876   -1.0015    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5016    0.5792    0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5326   -2.5024    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.0536   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.4815    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    0.0310    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.5442   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.1662    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -0.9842   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -0.2737    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -0.8491   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    1.7748   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.5003   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -0.6275   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.9121    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.6725    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.8943   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -2.7398    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    2.8035    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    1.6494   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543    0.1113   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.8686   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -4.1050    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.6541   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.6083    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -1.4299   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -0.1692    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -1.1914   -0.9786 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  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44397757

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
127
132
97
3
117
32
110
17
72
114
84
119
31
35
25
82
28
56
53
98
112
59
65
36
69
70
107
121
5
50
64
37
27
85
42
57
4
18
122
40
129
61
6
23
51
86
115
92
80
111
99
20
12
128
83
47
55
73
102
90
71
30
7
104
87
62
74
15
39
116
75
95
21
126
24
123
101
63
100
48
120
2
52
34
131
29
9
81
130
67
14
88
19
54
44
78
16
41
49
94
79
33
45
105
46
106
26
13
93
22
109
124
38
91
76
125
68
58
8
118
108
96
60
113
66
10
11
77
89
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 -0.3
16 0.17
17 0.05
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
5 -0.68
6 0.31
7 -0.42
8 -0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
5 6 7 8 15 16 rings
6 1 9 10 11 12 13 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A574BD00000001

> <PUBCHEM_MMFF94_ENERGY>
54.6728

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18187922850467548799
11128504 68 16732706064654056196
11796584 16 18335983082697144914
12236239 1 16225762999815244685
12403259 118 10159693573886112178
12596602 18 14692563347053585110
12616971 3 16443063885597114558
12623949 98 17696490841497779111
12670546 177 18260274057655754764
12788726 201 17773034142355242041
12892183 10 11815625172236277404
13402501 40 18343304781475269759
13544592 145 18411694422387433553
13544653 18 17346601855131198496
13675066 3 17775278374631599888
13685833 64 17846778516041935431
14251751 18 18336830887481520158
14251764 30 17098357573061202827
14386348 63 18131350804376394038
14617045 38 18335141981802720147
14849402 71 13757486982975978242
14910302 57 18188489060839452278
15788980 27 17775563126710477396
17844677 252 17561647654922258032
17870717 6 18409173198874622991
193927 3 17917161550034605612
200 152 16988839462654668432
20325693 3 18040718056677535109
20374829 77 18408881862531570883
20645477 70 17704067391888764068
20681677 155 18338235968710028393
20693207 138 18337667611160704956
20871999 31 18260554428583068872
21033650 10 17606417449455084492
21065201 7 18335692854191528104
21623969 137 17561365089261068678
221490 88 18269557298553129720
22849339 104 18260559951816994963
23175994 123 18060419127140627313
23402539 116 16515402963059275916
23557571 272 18410853235768165084
23559900 14 18337101384131555625
239999 70 18202281403918501258
25122255 55 18200884976669813262
26918003 58 18202281377726665448
2838139 119 16009041618098868182
3004659 81 18411420592795342636
314194 84 17275383210034837726
3633792 109 14189019895776479645
4073 2 18343305851517543338
474 4 14129068002032412052
4921388 177 18260833708742008875
5104073 3 18201718466343548192
5283173 99 18200592476132265000
542803 24 16081089251458906308
574716 61 16805895111696434174
58051976 100 18260545640832249814
59755656 215 18409726249108093247
59755656 520 18337671915619892305
602551 16 18260827120425765634
7495541 125 18408884070930900372
9709674 26 18269267044626219235
9862886 166 18408887360823101666

> <PUBCHEM_SHAPE_MULTIPOLES>
408.46
13.08
2.03
1.34
9.69
1.14
0.25
3.89
2.35
-2.91
-0.66
0.49
-0.02
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.562

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$