3082
  -OEChem-04242415123D

 24 23  0     0  0  0  0  0  0999 V2000
    0.0215    0.1939   -0.9200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -0.4721   -1.5672 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -0.1260   -0.2398 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.1262    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -1.2963    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018    1.5861    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.7256   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.2305    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.4553    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.4285    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.6332    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -0.7672   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.7079    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.0473    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -1.6118    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.1527    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    2.6450   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    2.5197   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -2.6661   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -3.1589    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -3.1312    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573   -0.9857   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    0.1859   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -1.5687    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
13
3
69
91
82
10
11
71
34
84
14
88
80
9
37
85
47
12
27
90
40
7
89
68
56
5
17
25
79
66
36
42
53
77
21
23
46
51
65
31
72
32
83
74
33
86
59
49
39
73
58
2
57
67
78
22
8
45
48
44
62
19
55
63
81
76
61
15
52
43
60
30
29
41
6
75
18
92
50
35
64
54
20
24
16
26
38
70
87
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.48
10 0.28
11 0.28
12 0.3
15 0.37
2 -0.68
3 1.47
4 -0.55
5 -0.55
6 -0.57
7 -0.73
8 0.29
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000C0A00000001

> <PUBCHEM_MMFF94_ENERGY>
8.0017

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12616999 72 17385450941940024447
12932764 1 18337399244682547093
14251717 144 18336260231934412786
17041 50 18129670673194538444
170605 34 18200874097132185864
177051 138 17917713500239249887
18186145 218 18341614789517220961
20339313 130 16916798348770232764
20645477 70 18273213114659763471
21524375 3 18055911241589640888
23526113 38 18197243432754854294
3248919 1 17167868556049521113
3286 77 18260819385078817866
58051976 100 18411419467382068469
58051976 378 18268705193825930765
581208 293 18335133241111164713
6333272 397 18264204901418375800
7364860 26 18411697664887489842
8030462 33 18260274027263799199
81539 233 18266170811092390612

> <PUBCHEM_SHAPE_MULTIPOLES>
235.91
7.18
2.21
1.11
6.89
0.12
-0.27
0.29
-1.56
-1.79
0.69
-0.9
0.21
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.769

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$