10238888
  -OEChem-04262410413D

 54 56  0     0  0  0  0  0  0999 V2000
   -2.8937   -3.8069   -0.3040 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -1.9191    0.9692 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905    1.7083   -0.1397 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    3.0160   -0.9403 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    2.8439    1.2113 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    1.9799    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    4.7800    1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    4.6332   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -3.3943   -0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.0972   -2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.1723   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    1.6725   -2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    0.6549    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.1874   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -2.0644   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -3.5404    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -4.0598    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -0.2222    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.5818    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.5866   -3.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -4.1666   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -2.1912    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.1058    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -1.3719   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.2099    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -5.5670   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9933    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -0.3224   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    1.2594    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.6655    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    2.1156    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    4.1128    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    1.9124   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    0.5627   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.2337   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.8578   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.5591   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -5.1407    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -3.6340    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.1374    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -2.2475    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    2.0458   -4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    3.4342   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    2.9809   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -2.3892   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.4879    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -5.7496   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -5.8021   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -6.2579    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096   -0.5496   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.2820    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.2345    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    2.6045    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    5.7289    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 32  1  0  0  0  0
  7 54  1  0  0  0  0
  8 32  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10238888

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 0.14
11 -0.14
13 0.08
14 -0.15
15 0.1
16 -0.14
17 0.41
18 -0.15
19 -0.15
2 -0.08
21 0.05
22 0.33
23 0.05
24 -0.15
25 -0.15
26 0.18
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 0.34
31 1.16
32 0.66
37 0.15
4 -0.34
40 0.15
41 0.15
45 0.15
46 0.15
5 -0.34
50 0.15
51 0.15
54 0.5
6 -0.36
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 20 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 32 anion
5 2 9 16 21 22 rings
6 11 13 14 15 18 19 rings
6 23 24 25 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
009C3BA800000001

> <PUBCHEM_MMFF94_ENERGY>
66.1182

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18130209528302399113
10951579 204 18267041612466733988
11059048 146 18268434542309198364
11434127 23 18272368728426782444
14279260 333 17917159295593688782
14790565 3 18411424999194632450
15320467 1 18339928211294191641
18393751 57 18262528103659111307
20771845 165 17984724435218247430
21033650 10 17900283076313345006
25019877 29 17700152168164044223
4173938 77 17476361600087858245
4197921 191 17971470947831502778
4487111 67 18412263956135960104
469060 322 16371012918693815323
4756261 7 18126598733049934081
50150288 127 17417258619494473073
550186 7 18128268963457043630
581034 39 18261690198272309812
6287921 2 18189353294026825863
6609424 69 14959693661740795765
6679774 75 13502205013830962994
6700243 42 16973410257155041422
7288768 16 18113908126233333675
9980921 221 18194145086624578660

> <PUBCHEM_SHAPE_MULTIPOLES>
621.83
11.46
7.63
1.8
16.1
1.87
1.28
-11.61
-1.37
-3.24
-1.19
-2.11
-2.07
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.208

> <PUBCHEM_SHAPE_VOLUME>
357.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$