54684044
  -OEChem-04262411483D

 35 36  0     0  0  0  0  0  0999 V2000
    0.5320    2.2139   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.2033   -2.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -2.4669   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.9207   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.8069   -0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.3239    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    1.3455   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    0.0751    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -0.1222   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.5431    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -0.7984    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    0.8623   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.1847   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.5609   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -0.9009    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    1.5302    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -1.1553    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.1783    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -0.1629    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -0.6242   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    0.6848   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.3022    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    1.5174   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -0.3293    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    1.0215    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.1707    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.7729   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -1.8688    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -1.0649    3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917   -0.5149    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    2.5876    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -2.1998    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    1.9538    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -0.4339    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    2.3382   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684044

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
35
11
19
54
50
47
24
28
9
2
40
49
53
6
25
51
52
13
31
5
16
12
44
20
4
15
8
42
37
57
32
27
33
26
55
30
56
10
34
46
29
38
21
36
14
7
45
43
3
41
23
22
48
18
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.03
11 0.12
12 0.05
13 0.62
14 0.62
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
26 0.37
27 0.37
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.73
5 -0.55
7 0.3
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 10 11 16 17 18 19 rings
6 5 9 10 11 12 14 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>
0342698C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.7226

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18341043125117341160
11045977 3 18186520973389905011
11046707 91 15864073174260434177
11796584 16 16443896155305705699
12236239 1 17632000997362665581
12390115 104 17983013655212622320
12633257 1 18188789326397900601
12788726 201 16913388947553404039
12892183 10 18261391122324518625
12916748 109 15051730902531487901
13140716 1 18338218471466815114
13464514 151 12607414264907129605
13583140 156 16879042231721247956
13675066 3 18336540534448738604
14252887 29 18338802217071634698
14341114 328 17632308878051493803
15209294 21 17846775221865303297
15210252 30 12751241384900011267
15295992 7 17703220849059720770
16945 1 18265873814731320886
17959699 21 12463570685830405106
18186145 218 18271791416213278292
18769570 83 14620510099659769538
18785283 64 17896326998347112164
20261772 1 18411418431567034115
20739085 24 18339092483983894620
21637258 2 15357967959147072312
23184049 59 18410285896284008828
23557571 272 17096642111203101757
23559900 14 17169548498000316258
26918003 58 18186239511804732113
2748010 2 17620170067817442078
4028521 119 12607409871277054595
465052 167 17967541185092339259
5104073 3 18196913665392565330
57100710 210 15791724183554876223
602551 16 16515687736191094761
7495541 125 17313106358588115964
7808743 9 14907908133230585707

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.29
1.89
1.46
6.7
0.31
0.1
-0.15
7.01
-0.63
-0.22
1.84
0.29
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.122

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$