62998911
  -OEChem-04262407333D

 35 37  0     0  0  0  0  0  0999 V2000
    2.5231    1.4737    0.0094 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.9128   -1.4139 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    2.1158    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    1.6854   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.8215   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    0.1616    0.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.2674    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.4168   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.1731   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.1497   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    0.5314   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.6294    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    1.9075    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.7287    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.5231    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -2.5401   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.7123   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.0959    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -3.0016    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -0.6506   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -1.3336   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.8328   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.1480   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    2.6224    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.0513    2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.9181    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.2608   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.5686   -2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.2012   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -0.0890   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -2.4555    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -4.0660    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088   -1.0439   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589   -2.4215   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185   -1.0675    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62998911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
28
35
41
19
45
25
31
47
7
23
33
48
37
14
1
26
3
13
34
15
4
18
38
20
27
44
50
6
9
32
39
36
49
42
24
5
21
29
8
43
17
30
40
16
11
22
46
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 0.04
11 -0.15
12 0.23
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.08
20 0.2
21 0.18
22 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.15
4 -0.65
5 -0.76
6 -0.57
7 -0.01
8 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 2 6 10 12 20 rings
6 7 9 14 16 18 19 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03C1497F00000002

> <PUBCHEM_MMFF94_ENERGY>
45.6105

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18409440410639333944
11578080 2 18042958792413640132
11582403 64 15432598552170134596
11796584 16 18339361968139811335
12553582 1 18340204077190975303
12596599 1 18126571111118571251
12596602 18 17201374099012194083
12616999 72 17458631141539052686
12633257 1 15338823236545635159
13083527 12 17896017902762112496
13134695 92 10159712269799350824
13224815 77 18272364265828926719
13464513 79 18410575089448864542
13533116 47 18413389848238506939
13583140 156 18201143439106223989
14508693 111 16195039497220509415
14848160 33 18260816082344204995
15183329 4 18342726418133781245
15295992 7 12103845683027276581
15375462 189 18271800263661154941
15635459 17 18040716974177341955
15664445 248 18187372072615527421
17134984 74 18121201329053858543
17818456 19 18126855902480453985
18186145 218 12180130826407134999
18981168 100 10879126103312393124
20291156 8 18340206276324857491
20442098 301 18130784521280340279
20567600 347 18261113019361073210
20645477 70 18261105283945605591
20715895 44 8141547673664088575
20775530 9 17832136126591087211
21285901 2 17458610234350347767
21421861 104 18413109455018470625
21731516 1 18119529838685701378
22149856 69 12035736384765972453
2255824 54 18335709381125741996
23184049 29 18194955249724558520
23419403 2 14061162146831958184
23559900 14 17417260822959920949
23728640 28 16097953255789275522
238 59 17822587061207711842
25222932 49 18125438863825591287
3060560 45 17822578338472259220
33382 64 18115876364286063763
33824 294 18334574689188488738
3797600 57 17988357178058153786
59682541 52 18044625713019833695
7097593 13 18055639412686977219

> <PUBCHEM_SHAPE_MULTIPOLES>
418.17
8.1
2.79
1.69
10.45
0.71
-0.12
3.18
-0.27
-2.4
0.63
-0.91
0.32
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.582

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$