60150701
  -OEChem-05102407573D

 47 47  0     0  0  0  0  0  0999 V2000
    1.4335    0.3757    1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.9554   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -1.1674   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4529    0.5651   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    2.1756   -0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.4349    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.3077   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -0.3917    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    0.5434   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.4039    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   -0.2221   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -0.4230    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    0.6309   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.0908    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.1047    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -1.2129    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.4885    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.8151    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -1.5025    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -0.7902   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    0.3296   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2625   -0.0546   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2841    1.0460   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    0.7371    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.3573   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -1.2083    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.6468   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -1.3055    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -0.7006   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    1.4607   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516    0.8459    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    1.3114    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.7487    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960   -1.1277   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -0.5418   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -0.7491   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -1.3022    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023    1.5284   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7955    0.0639   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    0.9436   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.1218    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -2.0357    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.6356    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -2.5270    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    0.7375    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177    1.0980   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    1.2525   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 23  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60150701

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
27
89
41
92
94
7
23
37
78
53
81
98
104
68
58
35
42
103
77
38
20
62
44
28
21
57
2
84
17
45
70
63
80
4
91
36
31
33
79
93
96
6
39
14
40
54
60
71
50
64
95
47
72
32
18
19
65
25
97
105
43
51
82
83
11
69
15
101
48
102
59
99
75
34
66
10
13
29
56
46
76
88
85
5
100
30
74
67
24
73
90
52
22
8
16
55
9
3
12
49
26
86
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
12 0.28
14 0.08
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.42
21 0.12
22 0.51
23 0.72
3 -0.57
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
47 0.5
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 21 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
3 6 8 10 hydrophobe
3 7 9 11 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0395D3AD00000001

> <PUBCHEM_MMFF94_ENERGY>
43.0791

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12107504832170975840
11315181 36 18271815644176393256
11408170 108 14692301633400576588
11463208 3 15840977988981193167
11638347 137 9799698095796943292
12498461 61 11455886937214313028
12539745 222 12895083890340413234
13383668 90 17988916795829208527
13885169 127 16200157568653502769
13964095 4 18342172267708408249
14150022 121 11314297335104287623
14344974 52 18041282170641076580
14428016 248 17095527296870723756
14428016 86 15647051556754428488
15183329 4 18343018874255275010
15247644 1 14836125455860166956
155225 1 16732701644979870916
15690457 1 13901907804791439084
15706992 2 16443354147634035133
1754911 235 18407761452526589908
1768 4 15213021557159780316
20721686 146 17604700051163326669
20735858 18 8574713520076985473
21095086 128 13398634940384731764
21095123 145 17240490234408057435
21095123 293 16950281793419117340
21267235 1 18271237331721357987
21360443 89 8069731976526874105
21792961 116 18131073744774016827
21792965 78 14260767552786156397
22224240 67 13190340158509281577
232437 2 12679465284014941012
23559900 14 17773865574882423776
23576562 1 18265325304152169317
246663 6 15267346223944897836
3004659 81 18342170090270895792
335352 9 18411975867436484109
3711267 37 16298392331705399532
59521270 166 16773803558716717969
59682541 35 11169916087062826964
636775 72 13551456048207424471
636775 8 18261956366777497731
9953998 17 12901552346968154417

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
33.07
1.37
1.2
59.43
0.03
-0.04
-10.35
21.02
-2.44
0.08
0.74
-0.09
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.891

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$