20370323
  -OEChem-04262405303D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0932    1.6403   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    1.5396   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.0541   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -0.6027    0.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.9820   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.1109   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.4385    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    0.3324    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.6267   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.9722   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.3579   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.8084   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.5217    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    1.2572    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -1.0786    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    0.8412   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.5634   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    0.6996    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    0.3586    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068   -0.2214    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.9489   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -2.2233    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.6926   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -2.4990    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.3152    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -1.7691    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -2.6228   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    0.8820   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -1.5416    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4416    0.3858    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    0.2162    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    1.7803    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653   -0.6318    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3755   -1.0132   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8711    0.5600    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20370323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
4
18
19
10
9
16
20
15
11
1
7
5
3
13
8
6
12
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.56
17 -0.14
18 0.14
19 0.57
2 -0.57
20 0.06
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.37
3 -0.46
4 -0.55
5 -0.49
6 0.1
7 0.12
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 6 7 10 11 12 13 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
30

> <PUBCHEM_CONFORMER_ID>
0136D39300000002

> <PUBCHEM_MMFF94_ENERGY>
77.5288

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334009523739084592
10299344 5 11746936478132014457
10354089 29 18342176674566471304
106641 1 18410577323053333451
10688039 33 18186802452572711356
11089746 13 17131827694467526784
11724838 91 18272366511970222247
117890 112 18130790044708464225
12107183 9 17691689987235866322
12236239 1 17203887465848015654
12616971 3 16515969258433947278
13073987 5 18336263431695708456
13167372 99 18059581230755821345
13288520 33 10665227051742944691
13533116 47 17417813890294158478
13668630 136 13117997778053628768
14123256 10 10231757790209280697
14251718 22 10663817477419391481
14251764 18 18408322211139250727
14251764 46 16370725933363624347
14341114 176 18410577271207607996
14528608 73 10231752288345592456
15048467 5 17917712409096010595
15348495 7 18041850626631763153
15475509 35 17168971311242958386
1813 80 16660365857573285462
18335252 98 13614521900598482125
19141452 34 18336546105216558823
19489759 90 16805322181024830981
20281389 69 18411138030759681833
21130935 74 18342177739223313835
21150785 3 14405181785800089521
21267235 1 18410296866147466942
22224240 67 18343578568491863510
23035841 295 14345794950712200833
23402539 116 18343295981645734991
23559900 14 18410572911683953250
26918003 58 18334577966269628259
300161 21 17846494846242140430
351380 180 18411418414519079139
351380 3 13479133514420462659
3545911 37 18412262839760337108
4073 2 18114186392885584122
465052 167 12973611023126565114
5104073 3 18336264518295950626
5374978 207 18410293605407225224
542803 24 16774078466413840606
6438161 24 10735890443894852204

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
17.14
1.54
0.76
7.32
0.07
0.02
-2.56
5.27
-0.5
-0.03
-0.09
-0.02
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.329

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$