65402718
  -OEChem-04242418583D

 33 33  0     1  0  0  0  0  0999 V2000
    0.2152   -2.1146    1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -2.0483   -1.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -0.0130    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5437    0.1787    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.9963    0.2052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6495    0.6754   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    0.6733   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.5679    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -1.4873   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.6847    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.3426   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.8969    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.6473   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.7117    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -0.7804    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    2.0638    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.1986   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    1.7177   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    1.4144   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -0.3132   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.6443    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    0.1227    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -0.3711    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    1.2851   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.9091    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.8291   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.7249   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.4283    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.9746    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -3.0761    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.4244   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634    1.0537    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    1.1277   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65402718

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.06
30 0.5
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 9 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E5F75E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.8127

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18342462542667010811
11315181 36 14476967809636153008
12119455 92 18260823787198763101
12251169 10 14996288032716522456
12346645 44 18341896242908396993
12423570 1 11399279314927219847
12932764 1 17968926604873611360
13024252 1 15864339294153912132
13380536 53 17458070330748337605
13839132 238 16807279195093497741
14943859 89 17561083609261331641
14993402 34 18188201099997647389
15219456 202 17750792151785783201
15309172 13 18261107469793971112
15375462 478 15719113560774353037
15775835 57 18410570682532662064
16945 1 17894909624805437085
18186145 218 18060126648647601704
187816 3 17632581552155106336
19873495 37 17561079202930730861
200 152 10231759972480318184
20645477 56 18260824951836819148
20653085 51 16988556961117574688
20671657 53 12391514200331811560
20711985 327 11674885467582586602
21119208 17 15913329087229003200
21524375 3 18411982459631177760
23235685 24 18413103957170304672
23402539 116 17917987278666636660
23419403 2 17693989229074316242
25 1 18202002097051144024
366044 4 18272653454318916122
528862 383 18267298738133996195
528886 8 15769772438196085781
81228 2 17832126595804631306
81539 233 18261952942722412647

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.18
1.6
1.18
4.8
1.24
0.18
-3.35
-0.33
-0.04
0.05
-0.4
0.08
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.305

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$