146152936
  -OEChem-06142410163D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.0697   -4.8865    0.9626 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.5316   -1.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.5749   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.3219    0.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    2.2785    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    2.3560    1.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.3878   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    2.7953   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    1.2462    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    3.6203    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    2.6192    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.3222   -1.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4497   -1.0713   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    1.4225   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    1.2598    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    1.2924    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    1.3960   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -0.1179    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.7023   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -1.7291   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.8276   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -2.9910   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -3.0179    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -3.6489    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -2.1678   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -3.2640    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    3.2514   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.8115   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.4710    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    1.0344    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    4.3487    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    4.1798    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    2.6565    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.8455    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.4250   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.1973    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.3284    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.0764    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.6328   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    2.3598   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.1935   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -0.7111    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.0774    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.2202   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -1.2634   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.2342   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.9111   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -3.4845   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -3.5306    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -4.2363    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  3  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152936

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
12 0.42
13 -0.14
14 0.57
15 0.23
16 0.06
17 0.09
18 0.09
19 -0.15
2 -0.68
20 -0.15
21 0.2
22 -0.15
23 -0.15
24 0.19
25 -0.2
26 -0.18
3 -0.57
36 0.37
4 -0.73
41 0.4
44 0.15
45 0.15
48 0.15
49 0.15
5 -0.21
50 0.18
6 -0.21
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 donor
5 7 8 9 10 11 rings
6 13 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61DE800000001

> <PUBCHEM_MMFF94_ENERGY>
56.8324

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 17822848676814932370
1100329 8 18268150847230041258
11036077 51 18341333293097335481
11405975 8 18272089358131921096
11552529 35 18200027490363786620
12107183 9 18055357929558792808
12422481 6 18267045966835376955
12633257 1 18269838610568983364
12788726 201 18191296281001115106
13583140 156 17774151439880673816
13631057 29 18050286165882097116
14420673 8 18197222434649447814
14565420 104 17627536856017517545
14866123 147 18339083674868859619
15042514 8 18337678636932246843
15799311 1 18337408092832154700
15927050 60 18197212539260607949
16067690 210 16486118475912831618
17492 89 18337953493333134414
17627616 140 17612872600359766498
17859628 97 18121501245812223682
19958102 18 18261659424810314095
20587220 46 13200539486140410905
20775530 9 17686896528813782179
21065198 57 18412825785661942824
21796203 349 17037006043558492658
23559900 14 18340476885351346592
32027 91 18265602188309980498
3421961 26 17039793335947802475
3633792 109 18266442227714909797
4073 2 18412543245807591176
463206 1 17471574807581793738
5104073 3 18202562865620251832
5309563 4 17618224348374073274
532947 4 17763465015312041045
56633871 153 18193006022047231667
5912855 24 18120958327528580032
6371380 46 18124872353254304912
79837 15 18340780234427398857
9709674 26 18411978100671791660
9981440 41 16414356650418754861

> <PUBCHEM_SHAPE_MULTIPOLES>
501.11
11.7
5.5
1.19
21.36
4.72
0.05
1.9
-1.01
-2.92
-1.72
-0.98
-0.48
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.291

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
