2268
  -OEChem-05132419093D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.9455    0.1459   -0.8906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.3798   -1.7687 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.0805   -0.3489 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.1981    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.2390    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -1.9659    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.3064    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.6015    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.8907    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -0.4737    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.1557    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.7929    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.8714    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -1.4740   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.2160   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.1167   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    0.2282   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.5006    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -2.5922    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.7894    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    0.9733    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -2.5259   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    2.2614   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -1.8851   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.5092   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    2.6303   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.6754   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    3.2290    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -2.6679   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -3.0538    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -3.1232    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
63
23
45
40
57
34
25
10
70
46
11
29
47
61
44
17
21
49
31
69
54
27
62
41
16
19
67
48
68
51
9
28
22
30
2
65
43
59
52
33
38
37
50
53
13
60
55
18
7
66
4
24
56
58
3
6
14
5
36
42
39
35
8
15
20
26
64
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.48
10 0.09
11 0.53
12 0.54
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
3 1.47
4 -0.55
5 -0.55
6 -0.57
7 -0.3
8 -0.06
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
6 10 13 14 15 16 17 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000008DC00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5422

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411125962143926185
11471102 20 18410572894709812380
12236239 1 17775566433560936616
12596602 18 15195560234363662439
12788726 201 17772752667805799329
13675066 3 18059853986769364872
14341114 176 18409175432695258833
15196674 1 18410577292629736002
15788980 27 17775003483586254037
17349148 13 12967123943335647529
17834072 33 18130783460534298461
17844677 252 18410865381534673329
18186145 218 18113332003298554305
200 152 18131070437363959371
20645477 70 18272368646648310630
21709351 56 18412260623283282917
221357 26 18342171194193547869
221490 88 18337960119834377387
23402539 116 18413107238657103100
23402655 69 18411700984928643806
23559900 14 18338506560719652177
4214541 1 18410858750569145201
5104073 3 18412544310083456656
543358 83 18338519612481446248
59755656 520 16805895004849720633
77779 3 18410014346644208301

> <PUBCHEM_SHAPE_MULTIPOLES>
370.01
12.96
2.24
0.98
2.63
0.03
-0.3
0.12
-2.95
1.61
0.44
1.24
0.12
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.245

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$