6441681
  -OEChem-09042103203D

 51 50  0     0  0  0  0  0  0999 V2000
   -8.3290    2.5283    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.1869   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    2.8492   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -1.5306   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -1.1034    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -2.9570    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    0.3170    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -3.4359   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182    0.7645    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    0.9786    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    0.8014   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -0.0900    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    1.8686   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -2.6318    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290    2.1413    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894    0.1046    2.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    1.7339   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.9059   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.9949   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    0.2472   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.4882   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -0.8247    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -1.4578   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -1.1514    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -1.8030    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -3.6504    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -3.0388    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    1.0155    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    0.3648   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -4.4799   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -3.4291   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095    0.7853    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193    0.0658    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    1.9743    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.9250    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -0.1947   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    0.8314   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396   -1.0857    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468   -0.0538    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    1.8894    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    2.8581   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.6590    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1863    1.0789    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470   -0.6706    2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    0.0444    3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    2.2557   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -1.8535   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.9476   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761    3.4296    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    0.2588   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.5555   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441681

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
13 0.14
14 -0.29
15 0.66
17 -0.29
18 -0.07
19 -0.15
2 -0.15
20 -0.15
21 -0.07
3 -0.57
42 0.15
46 0.15
47 0.15
48 0.15
49 0.5
50 0.15
51 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 3 15 anion
5 10 11 12 13 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00624AD100000001

> <PUBCHEM_MMFF94_ENERGY>
11.8087

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18271241617708920761
10838868 160 18341058437583093785
11475781 23 17988935474114457404
11478447 183 10447930568502916499
12107183 9 18113897221480199670
12778500 126 18409444800618000970
12838862 33 18411413982946740893
13165053 182 14475524210434410656
13422730 43 18339644564029535747
14123256 34 10881400958789883687
14223995 32 18413671326793091353
14428016 545 18040989644808536934
14429380 56 14836408043401801824
14767858 380 11743847980034642174
15350500 185 16845569829560025546
16079462 125 17131563850690476782
195137 95 18343579633691102456
21150785 3 11455897970641910630
21196832 93 10952041264901802877
21585482 57 12175609721184611290
22033318 11 17603875511072496772
23522609 53 17532672319690103454
270888 7 18410303480523651511
2748736 6 18409452501162326141
2835820 25 18272077310811693576
2838139 119 18270963561077206599
393628 179 17846775196254366465
397638 26 18410570682532843976
44249763 50 17632016454781412447
5104073 3 17824544304086135454
5283384 27 15985104163409408650
5470011 282 13542471951365015589
636783 213 11243981428791017529

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
28.26
3.6
1.86
6.21
1.2
-0.39
-22.76
-19.44
-8.31
0.27
5.49
-0.53
-2.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.763

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$