146152983
  -OEChem-06142410173D

 47 49  0     1  0  0  0  0  0999 V2000
    1.4673    1.4919    1.8941 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.3758    2.5227 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    2.5233    2.2074 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    0.7996    0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.4393    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -1.0640   -0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    2.2044   -1.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    1.3662   -2.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -3.4649   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    0.9480   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    0.9364   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.0117    0.2873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8079   -0.1766   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806   -0.0238   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -2.1286   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.0963    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -3.4658   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.0016   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.3624    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    0.4584    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.1299    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -0.2110   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    2.0456   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    1.3780    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    0.7048   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    1.8332   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.4900    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6770   -1.2629    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.8511    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.9063   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.7228    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.1476   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -0.0909   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210   -1.0033   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -0.1904   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.9340   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -2.1553   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -3.7113    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -4.2656   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -4.3595   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474    1.4395    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.5942    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -1.0946   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.9308    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.5352   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    2.5450   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4294   -1.9486    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  3  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152983

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.34
10 0.23
11 0.09
12 0.5
13 0.06
14 0.09
15 0.3
16 0.57
17 0.3
18 -0.14
19 0.57
2 -0.34
20 0.2
21 -0.14
22 -0.15
23 -0.15
24 1.16
25 -0.15
26 -0.15
27 -0.2
28 -0.18
3 -0.34
4 -0.57
40 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.18
5 -0.57
6 -0.66
7 -0.21
8 -0.21
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 28 hydrophobe
1 4 acceptor
1 5 acceptor
1 9 donor
6 18 21 22 23 25 26 rings
6 6 9 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61E1700000001

> <PUBCHEM_MMFF94_ENERGY>
62.8166

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338247062848002228
10674148 151 16701757007229657576
10985338 15 18127700532814083596
11135609 201 18116996791497515020
11405975 8 17971188128413932045
11545043 162 17896034339638838235
11595378 159 16877936157673490181
12616971 3 17489297556568285207
12730499 353 18411707603351940691
13726171 33 17766280156312497544
13965767 371 17823114866077110524
14114211 68 18267608916630295734
146900 427 18131071545819151067
15183329 4 10231766570061514879
15799311 1 18201428187037567895
15961568 22 17095530594989110413
17844677 252 17822578179758701749
18186145 218 17917423246265223997
19309040 13 16842479256704150145
19315092 285 14346614103849820453
19377110 9 16588030104648542629
20465049 17 18200892724363053614
21458453 9 18118979216064068611
21756936 100 16155979355755882268
22149856 69 18335434452544139697
23419403 2 17616491144934247342
23559900 14 17897154715901363455
238 59 18342464716279262746
3178227 256 18343864385949698586
3886686 26 15164571177914462938
404807 78 17971211449886442067
437795 51 17988378064943225579
44802255 64 17464581764016933934
460360 51 17985265171268153249
469060 322 18117541037500936919
484989 97 18338533992143560838
495365 180 18340190917421502350
5104073 3 18263641780383616369
633830 44 17346875672096824293
6523845 18 18341620346809217940
9658208 31 18129105700158578702

> <PUBCHEM_SHAPE_MULTIPOLES>
522.74
14.11
3.09
2.15
31.71
2.49
0.42
-3.09
2.78
-2.79
-0.33
-1.3
-1.05
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.214

> <PUBCHEM_SHAPE_VOLUME>
291.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
