146149781
  -OEChem-06142410133D

 54 56  0     1  0  0  0  0  0999 V2000
    3.4242    0.7848   -2.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.2571    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -2.0563    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -0.2575    0.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    2.2170    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    2.1856   -0.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.0979   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.3730   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.2954    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.4497   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646   -0.5275    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    0.9888   -1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4074    0.9679   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.6891    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    0.1007    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.3052    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.7150   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -0.2033   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353   -0.7706    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -0.5599   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    1.7379    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -0.8120    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    1.4859    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    0.2109    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9055   -1.8989   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366   -2.8217   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -3.0548   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -0.9586   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    0.1418   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    1.4390   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.3566    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    0.0056    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.1914   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.5188   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -0.3181    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5991    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    2.0422   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.1038    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    1.5785    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -0.6199   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    1.1037   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -0.9869   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364    0.0864   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.1598   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253    0.0128    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835   -1.1003    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -1.3214   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    2.7361    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    2.2822    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295    0.0206    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0963   -3.6402   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -3.9814   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -3.2564   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -2.8043   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 44  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  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
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  3  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149781

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
60
90
76
48
3
25
64
35
75
31
86
77
44
78
88
29
50
15
30
85
39
34
42
47
49
66
68
51
69
26
81
71
62
72
46
93
23
95
38
19
32
57
65
6
67
91
61
43
53
63
14
20
84
27
28
56
10
80
22
79
83
9
7
21
82
74
2
45
40
52
73
12
92
36
16
94
55
59
17
54
33
58
11
5
8
37
18
70
24
13
4
89
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 0.3
11 0.3
12 0.42
13 0.23
14 0.09
15 0.57
16 0.06
17 -0.14
18 0.09
19 0.2
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.2
26 -0.18
27 0.28
3 -0.36
4 -0.66
44 0.4
47 0.15
48 0.15
49 0.15
5 -0.21
50 0.15
51 0.18
6 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
6 17 20 21 22 23 24 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B6119500000001

> <PUBCHEM_MMFF94_ENERGY>
63.6409

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17168432648232343270
11089746 13 17676209074054839421
11135926 11 15769775728468160941
11386260 185 16950569925531443820
11719270 70 16773513283462476606
12082328 90 18342452626531867541
12166972 35 18261115183645490317
12645989 146 18041003938164091429
13533116 47 18340489968179919690
13914758 101 18338799987973318728
14347424 109 17458343057573557308
14765038 42 13039194706365960333
14767858 380 15339114650034555000
15131766 46 17984972950853616616
15183329 4 16370725915587916024
15328829 1 17895746409395405667
15461852 350 18411706499455824308
15475509 8 16951136054193192758
1577012 14 17822585957670532413
173720 79 16916780752552828884
18608769 82 17917428787575123175
19377110 9 15841560630173112307
20157964 124 18202283611394619512
21130935 74 18341050731145823722
21315759 40 18260269650992831069
21315763 28 18409446990323516097
21521721 280 13038898945832001014
21774942 28 17843686564691364593
21859007 373 18117272562963274980
22149856 69 15195304018242418475
2215653 11 17313392201667853538
23081809 10 17968108520619223021
23522609 53 13624392087278574134
23559900 14 17530974570298976664
23569917 315 18271816700180504142
23569943 247 17752759135181212706
23622692 88 15791734100481349457
24771750 20 16914244363294900961
249057 25 18041289833000351021
2838139 119 18187365415806549757
3044373 193 18271526485387768872
3178227 256 16559034917507871979
335352 9 16515686654518822610
4325135 7 14620793790992663152
4340502 62 17846781797629195086
5104073 3 14691745207281242751
5109719 28 13901895714195452554
5283156 175 18333450963521697391
58083652 198 15769483301788699107
59755656 215 17240767233717660946
6394761 36 14201389491640302381
8988823 20 18201719523401309176

> <PUBCHEM_SHAPE_MULTIPOLES>
523.1
25.4
2.26
1.45
25.8
1.36
-0.27
10.58
1.57
0.89
-0.22
-0.92
-0.32
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.638

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
