5458461
  -OEChem-09042103133D

 60 62  0     0  0  0  0  0  0999 V2000
   -0.7278    1.3792   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.5399   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -1.9608    0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -2.4812    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.6551    2.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571    2.6742    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.3301   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.8435    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    0.9747   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    0.4502    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -1.3210    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -1.8704    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.6874   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.2730   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.9343   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.5819   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    1.0362    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -0.0855   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -0.4278    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -2.5906   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -0.0385    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    1.6150    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    1.0095   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -3.9165   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193    0.7685    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -1.5993    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.1651    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    1.5596   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062    2.1374    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -4.5802   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -4.8675    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    3.8463   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -2.5240    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.3814    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    2.9310   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -0.4142   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296   -0.7450   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.9609   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.2924    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    0.5662   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7087    1.6052   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751    0.5020    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    1.1211    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   -2.4669    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878   -1.9049    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -1.3379    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.0827   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    2.6140    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758    1.5356   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -5.1115   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -3.8507   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -5.2965   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -4.4214    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -5.3349    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863   -5.6649   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    4.2896   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    3.8556   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304    4.4766   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.2755    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    3.0292    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 47  1  0  0  0  0
  4 11  2  0  0  0  0
  5 22  1  0  0  0  0
  5 59  1  0  0  0  0
  6 29  1  0  0  0  0
  6 60  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5458461

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
9
31
30
18
6
26
28
32
25
29
5
17
24
16
13
21
19
27
4
23
15
2
12
14
20
10
3
11
8
1
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.16
10 0.05
11 0.47
12 0.28
13 0.08
14 0.03
15 -0.15
16 0.08
17 0.03
18 -0.18
19 0.14
2 -0.36
20 -0.29
21 -0.29
22 0.08
23 -0.15
24 -0.28
27 -0.15
28 -0.15
29 0.08
3 -0.53
30 0.14
31 0.14
32 0.28
35 0.15
36 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
47 0.45
48 0.15
49 0.15
5 -0.53
59 0.45
6 -0.53
60 0.45
7 0.09
8 -0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 19 25 26 hydrophobe
3 24 30 31 hydrophobe
6 1 7 8 9 10 11 rings
6 17 22 23 27 28 29 rings
6 7 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
72

> <PUBCHEM_CONFORMER_ID>
00534A1D00000007

> <PUBCHEM_MMFF94_ENERGY>
98.7631

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18265053720596112252
1100329 8 18408044017918844656
11135609 187 18267580213965223081
11578080 2 17916857062101189641
12107183 9 18334858290791507872
12236239 1 17987515902083406929
12403260 363 18265332992280856806
12633257 1 18334298656421009292
12788726 201 17977661244949925195
13140716 1 18260840327123315704
13540713 5 18190187965196907596
14347332 77 18195810884398358318
14790565 3 18337678525521936797
15021287 119 17167582708975451820
15439362 3 18055356829788474647
15461852 350 17561078129379057940
15775530 1 17771051985521722249
17138139 8 17914864683704311615
21033648 144 18410566323057214868
21133410 171 17330496337251710530
21236236 1 18409728495338903370
21298829 104 18267587901345545953
21307412 95 17913518795061326510
21792965 25 12831424279735395252
22311459 1 18336264540530831636
23558518 356 17897456218062525619
23559900 14 18341324565866442280
23569917 315 18410297995112799911
23576562 1 18115885138250258828
23622692 118 18266734869432113582
24771293 8 18261668299284184164
249057 3 18335421253107559276
25147074 1 18261965166742734260
3178227 256 18040726818342942496
32027 91 17700715986196322454
335352 9 18333733498970280252
38695281 34 18265896861509851085
4073 2 18272369776710142294
5028188 123 18340775932003921740
5080951 261 18196060379565385550
5104073 3 18262525904788277768
59755656 520 18410567358412611015
6058803 2 18118132587193377300
6669772 16 18268995280682160095
6691757 9 18131355185042628275

> <PUBCHEM_SHAPE_MULTIPOLES>
623.33
16.4
5.07
1.31
23.21
5.42
-0.16
-4.94
-2.79
-7.51
1.45
-0.73
-0.23
-3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1340.731

> <PUBCHEM_SHAPE_VOLUME>
344.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$