58024712
  -OEChem-05042400553D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.8823   -1.7854   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.5998   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -3.0887    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.3552    0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.6730    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.6094   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    2.0083    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    1.1520    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -0.4388    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.0386   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -0.7867   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.4595   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    0.6994   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.3866    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -1.9482    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.9753   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.2142    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.1525   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    1.0590    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.4805   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    2.8242   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    2.2190    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    0.7881    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    1.3935   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.4301    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.3393    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    0.2392    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -2.4438    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    2.8529   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -1.0625    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    3.1464   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    1.1990    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.3554   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
58024712

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.62
11 0.03
12 0.05
13 0.03
14 0.12
15 0.62
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
27 0.37
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.73
5 -0.55
6 -0.19
7 -0.2
8 -0.2
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 13 14 16 17 18 19 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0375630800000001

> <PUBCHEM_MMFF94_ENERGY>
50.1161

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18113896026830302018
10411042 1 17545601149998249443
10493431 412 18410291453612889644
11089746 13 18060411434938595984
11471102 20 18409728426360606534
11578080 2 13336747870783299621
12236239 1 18060134341107803319
12633257 1 16298391300739232401
12644460 14 18114457860324387178
13140716 1 18335977649141190994
13675066 3 18334581277678863905
14123255 52 18411982485527517067
14178342 30 17760355987740264864
14466204 15 18411412895576424720
14790565 3 18262528107932810340
15188451 53 15937271018271229265
15196674 1 18410012160484742667
15475509 35 16443907137500373323
1601671 61 18333734611108424716
16945 1 18262789787726337606
19784866 170 18259989257899635453
19784866 9 18410011013823511497
20157964 124 18337668608484498949
20739085 24 18113903736660790124
21304253 335 18408047298920548237
21421861 104 17823408297741158666
21452121 103 18411133606974872626
23402539 116 18272082851177015116
23402655 69 18342738559188791764
23559900 14 18268430144152385394
2748010 2 18192415378476345310
293599 30 18410577322847708676
335352 9 18410292498091906630
34934 24 18412541020059301259
350125 39 18336265652922053908
474 4 18409167710022268411
5104073 3 18334572477343570738
59755656 215 18342747273972646380
633830 44 18411698820286453414
6786 2 12689938247252755222
8272917 22 18340208483785157847

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.16
2.57
0.74
7.93
0.73
-0.05
-6.61
1.32
-0.58
-0.07
0.22
0.09
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.89

> <PUBCHEM_SHAPE_VOLUME>
198.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$