54734369
  -OEChem-05042415153D

 38 40  0     0  0  0  0  0  0999 V2000
    4.4333    1.6044    1.2162 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.1975    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    2.5955   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -2.5530   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474   -1.5398    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -1.9719    0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -1.4334   -1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.2077   -0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -0.4085   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.7117    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.4204    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.2824    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -1.6475   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.3729   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.9080    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -0.0817   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.5640   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.6701    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    1.0022    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -0.5223    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    1.7120   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    0.6690   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    3.5496   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -2.7297    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -2.0324   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -0.6035   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.0077   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.5907    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    1.4704    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    2.6367   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.7900   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    1.0058    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    4.0770    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    3.0660    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    4.2777   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705   -3.4301    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -2.5466    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -3.2126    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734369

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.03
11 -0.01
12 0.12
13 0.62
14 0.12
15 0.62
16 -0.15
17 0.08
18 -0.15
19 -0.11
2 -0.53
20 0.08
21 -0.15
22 -0.15
23 0.28
24 0.28
25 0.37
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.57
5 -0.36
6 -0.57
7 -0.49
8 -0.55
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 11 16 19 rings
6 14 17 18 20 21 22 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
22

> <PUBCHEM_CONFORMER_ID>
03432E2100000001

> <PUBCHEM_MMFF94_ENERGY>
88.3011

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338507664615938040
10319926 262 18262502716291293922
10366900 7 18270384028365883329
10498660 4 18188765033730999861
10591671 39 18335714874968980636
11370993 144 18059025969220971731
11595378 159 17749095669721213624
12236239 1 16298384673625735282
12403259 415 18273210937179994032
12596602 18 17023180561323689288
12730499 353 18273217499805833854
12788726 201 16229180419715716866
13402501 40 18412542132456116977
15961568 22 18187086191503622044
17138139 8 15866040346665482203
17349148 13 16008753497937500107
1768 85 17773027777229715408
20645477 70 17632302233747922126
21033648 29 18201424904870222664
21792961 116 18271537442566154974
22122407 14 16773809108183256577
221357 26 18059286565808248936
22440779 20 16893776701309843611
2297311 6 18408329890683356717
23402539 116 18187078472782018183
23557571 272 18334582342930954111
23559900 14 18263086513346167134
469060 322 18115040648943096201
5104073 3 18338798914078377962
5281201 14 18059014969582905924
59755656 215 18410854334846769366
621550 34 18343587334530644903
6442390 28 18408602574073385702

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
12.61
2.92
1.11
3.21
0.87
0.04
0.05
1.4
-2.59
-0.27
0.37
-0.15
2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.4

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$