2091642
  -OEChem-04242409503D

 35 37  0     0  0  0  0  0  0999 V2000
    2.5858    2.0134   -1.1776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.6885    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.1835    1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -0.8974    0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.4811    0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -0.1831   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    1.4683    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    1.4565    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -0.3401   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -1.5367   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.6679   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.1649   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.6283    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.2080   -1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.9914    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    2.3886   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -1.4618    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    0.3270   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -2.2667    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -0.4781   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   -1.7750    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.0343    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    2.4846    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.1069   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -2.1689   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -1.5552   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657   -0.0229    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -1.2699    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -1.7587    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    3.2366   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.8687    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    1.3342   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.2767    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697   -0.0939   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -2.4013    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2091642

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.3
11 0.33
12 0.05
13 0.81
14 -0.15
15 0.26
16 -0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.05
5 -0.57
6 -0.24
7 0.05
8 0.46
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 5 acceptor
5 1 5 7 11 16 rings
5 4 6 9 10 14 rings
6 12 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
001FEA7A00000002

> <PUBCHEM_MMFF94_ENERGY>
40.6401

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13326850050072121138
10319926 262 15698009534727944385
10447042 23 18114178610726310690
10591671 39 13118289191848413009
10670039 82 13117992292963822695
11069576 57 17024582297195252202
11089746 13 11963392972594664558
11796584 16 18059858311717178772
12236239 1 18343867722843641156
12596602 18 17489585654395265914
12616971 3 18343310288092263193
12633257 1 15482378850274480581
12839892 36 17561084683024157855
13103583 49 17489871548587205929
13533116 47 18270398411726132648
13862211 1 18261110734718163594
13955234 65 18195529418323169528
1420 369 18273214192269273598
14576447 43 18408322173191413772
14767858 380 18187661206404442092
14848178 5 18340759386276108102
15183329 4 16660635228825843941
15188451 53 16343410804813073631
15326921 28 17129035863105264721
15348495 7 14261342583374245422
15728490 51 18130218368125354470
15880784 105 17917711292921413728
17134984 74 17822003246282600746
17349148 13 18272938231998961319
17780758 139 16917351437684438491
17857418 61 18272368676501811919
17870717 6 16732982038120564779
1813 80 18411429388440446820
18222031 100 18334850607105447864
19784866 240 18411417319492394501
20028762 73 18201997712354369638
20567600 247 18409725200967216035
20645477 70 17894916269141157456
21315763 178 18272371970652063707
22061861 79 17748544852844649199
221357 26 17821720646272001477
22393880 68 17022897995229827611
23198884 109 14201394980460930683
23402539 116 18335423422155740344
23522609 53 17985015744921187473
23559900 14 18041560363835849665
270888 7 7925641015944413807
2767999 5 7781517001394227406
2838139 119 11891332054083420046
3004659 81 18334569161602476069
312425 54 16128384748222575159
314194 84 18411140242599040194
34797466 226 16009041625876418925
351380 3 18272650155647090759
4015057 19 18040726899783797464
4259306 186 18259703380739572004
439807 62 18266455589695972463
46194498 28 16950850322297367244
465052 167 18341898480997730582
5104073 3 16988005041394426947
5281201 14 17095805511787999629
559249 180 18272087167946149545
602551 16 16702018707780850862
6431902 208 18408324367244819778
76465 3 18342735213013849980
7808743 9 11818988574337471109
7970288 3 18342171193819696807

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
16.27
2.27
1.39
0.94
0.23
0.14
-11.49
1.46
-1.99
0.11
2.46
-0.07
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.825

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$