13768
  -OEChem-10101915023D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.5822    0.3339    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    0.4244    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.9566   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    0.6684   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.2140    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.8256    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.2844    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.9586   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    0.9133   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    0.0972    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.7523   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -2.1656    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    1.4253    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -1.6932   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.3098   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -3.5316    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    1.9829    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -3.0592   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    1.9250   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -3.9783   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    2.0549    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518   -0.1299    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.9437    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.9182   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.9324   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    0.0355    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3029   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -1.8390    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.4881    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.9993   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -0.1317    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    1.2700   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -4.2472    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    2.4621    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -3.4073   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    2.3603   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -5.0418   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    2.7274   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091    2.1699    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    2.4272   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801    0.2611   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575   -0.1445    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -1.1634   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13768

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.27
22 0.27
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.63
6 -0.14
7 -0.14
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
6 6 11 13 15 17 19 rings
6 7 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000035C800000001

> <PUBCHEM_MMFF94_ENERGY>
64.9705

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17894929424948082677
11421498 54 17988937643310500945
11488393 25 18199771170599877494
12532896 13 18269269230838536222
12592029 89 18335699404090598410
12730499 353 18411429397256838019
12788726 201 17542230502681755462
13083527 12 18118673336133693922
13257819 37 18117863159615457654
13533116 47 18200307707690461513
13955234 65 18339082562704165963
14790565 3 18337113487571481085
14863182 85 18261403242959234807
15849732 13 18040711472972887140
15906896 17 17899702542215226658
1601671 61 18333731333964319613
20197701 30 18412546547898592982
20567600 347 18408889533359109138
20600515 1 16538143302746843483
20645477 70 18337952269362186287
21054139 6 18270105955161436295
21120745 212 17047689478734740374
21344244 181 17845954999102817694
21344244 246 18198917920260915630
21421861 104 18126294034494170865
21521721 280 18199196250888645889
22182313 1 18194148371245956594
22224240 67 18340481283355211569
22620623 9 17840597221027526126
229495 10 15214116718170327460
22956985 138 17971181535238921162
23419403 2 17621936076312108294
23557571 272 16805886161453912285
23559900 14 17979909420253843393
298252 57 18261957456938801944
3060560 45 18409449206479376100
350125 39 18336825286938981716
3759504 43 18263083382515214686
404807 78 18119525699213753203
4340502 62 18272087218594220069
5104073 3 18265057938770825785
57359948 33 17822003161426948109
59755656 520 18339917225257796348
6025842 7 18339357466612892095
633830 44 17988354966177026397
6442390 28 18340484559956218501
6669772 16 18343024398174379750
7364860 26 18267862774851215434
81228 2 17834105730015038778
81539 233 18334857203663407655
9841814 1 17900259698083725123

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
9.78
3.89
1.3
17.38
5.21
0.07
-9.21
-0.6
-2.28
-0.18
-1.09
0.18
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.737

> <PUBCHEM_SHAPE_VOLUME>
240.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$