16103482
  -OEChem-04252403063D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.0726    0.9466    0.6342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -2.7469   -0.5212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    3.5350    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    2.9874   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.1453    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -0.2682   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.0420   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -0.4215    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.1285   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -0.5107   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.0391   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.2533   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.7611    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -0.6290    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -1.9268    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -3.0535    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    2.6091   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.7038    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.0425    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -1.1323   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    0.6223   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.9341   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -0.7933   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -1.3216    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.4339    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -1.3785   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    0.3800   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -0.6928    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    0.2414    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -1.5268    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -1.9356    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -4.0714    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    4.4448    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16103482

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
11 0.08
12 -0.05
13 0.08
15 -0.16
16 -0.11
17 0.81
2 -0.11
3 -0.65
31 0.15
32 0.15
33 0.5
4 -0.57
7 0.18
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00F5B83A00000002

> <PUBCHEM_MMFF94_ENERGY>
15.0468

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.715

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269822148476608314
10411042 1 18267022954453546551
10912923 1 17894912907009543402
11046707 91 18261108612424271830
11056379 131 18410866434413298630
11265709 11 18337675329485967695
11315181 36 18186517705563312230
11357001 24 18410855455870299759
11578080 2 17750778029833672973
12107183 9 17758671145390579970
12553582 1 18267602370921100119
13140716 1 18340497767450217201
13167823 11 18261670390553352010
14178342 30 18335986355382966806
14420673 8 17978230453404588710
14844126 61 18408602573698859459
15042514 8 18410018736475643043
15099037 37 18341895195089247246
15230672 131 17688039618098349662
16945 1 18267609952139367709
17780758 139 18335127675604000946
17844677 252 18412549800085472480
18927931 339 18411984663398099102
200 152 16370440060261528078
20510252 161 18127977408002308193
20600515 1 18271542939222778949
21339142 51 18408598167462943869
21650355 55 18411420635122575309
2297311 6 18341063973120704854
23366157 5 17685224158969821501
23402539 116 18272364291672791767
23419403 2 17630867491348452881
23557571 272 18130241354479320588
23559900 14 18337943601669926488
4409770 3 18261664866724210613
5104073 3 18341321199181502690
633830 44 13686296916248463276
7364860 26 17692259951129194863
77188 2 18194682798695825797
81228 2 18269576982477807421
90316 7 18410301310810857721

> <PUBCHEM_SHAPE_MULTIPOLES>
345.81
9.78
3.53
0.87
22.93
1.84
-0.01
-5.09
3.15
-4.65
0.01
0.23
-0.06
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.926

> <PUBCHEM_SHAPE_VOLUME>
204.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$