146356063
  -OEChem-04242409533D

 27 27  0     0  0  0  0  0  0999 V2000
    3.5525   -2.0436   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.4008   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937    0.0183    0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.1931    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.0509   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.2446    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.9340    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    1.4714    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.8858    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    1.5197   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    0.3411   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.0856   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155   -0.1278   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576   -0.1631    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    1.0991    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.6415    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.8710   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    0.8899   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -1.8901    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.3966    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    0.8681    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    2.4822   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -0.9959   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    0.7671   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.7910    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    1.3300   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706   -0.1944    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  3  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146356063

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 0.08
12 0.47
13 -0.2
14 -0.18
19 0.15
2 -0.53
20 0.15
21 0.36
22 0.15
25 0.45
26 0.45
27 0.18
3 -0.9
4 0.14
5 0.27
6 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 14 hydrophobe
1 2 donor
1 3 cation
1 3 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
08B9375F00000001

> <PUBCHEM_MMFF94_ENERGY>
21.7417

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16371272326075961917
11287383 113 17967254221696082867
114248 4 17967813851613326015
11471102 20 18407761434776865344
117890 112 11747205854423411263
12616999 72 18408604764490525174
12730499 353 18113625611415549123
13167823 11 18343579668689157311
13836976 161 18341898515035618278
14252887 29 11023838279100078204
14576447 43 18272650160247844254
15242433 33 18342738533392679167
15475509 35 14692017882777053526
15477762 27 18412545397016039274
18186145 218 17749108859512967257
200 152 18273214188322485465
20369508 70 17632289099009800729
20606313 2 18261111889668759596
20645477 70 18336546023390757402
20724930 37 8430317943814479897
20767249 213 13984664767516209309
20767249 442 15285356223648330481
212847 35 11746941988058370134
21354914 41 18333732416622417577
221357 26 18334852801786516917
22224240 67 10087634871799200652
22289505 5 18260822683360851253
23402539 116 16370723776752166450
23402655 69 18408604768479420493
23590187 302 18413387652650356097
2748010 2 17905630027049661632
2871803 45 18259985942095075714
29717793 49 17561089094066567525
3060560 45 18411421726408421662
351380 180 9871753494647439183
351380 3 17561081410670502119
4047638 21 16443065006388471440
4072396 5 18261099799889638256
42 15 11815898968159303825
465052 167 17989491835604078823
4990 188 18040151812368257299
522135 26 18412824689906744449
5281201 14 18186517679239822421
57483677 66 18273212024023088551
59755656 520 15502652736805620155
7164475 11 18128821841401146488

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
12.12
1.31
0.82
19.2
0.17
0.04
1.22
-2.58
-1.89
0
0.08
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.323

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
