132327018
  -OEChem-06192423313D

 34 35  0     0  0  0  0  0  0999 V2000
    2.6308    0.9961   -0.5594 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679   -1.1516   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2825   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -0.1230   -0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -1.4194    0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.4458    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    0.9332   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -1.3541   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    1.0694    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.3602   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.1507    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.1083   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -1.1491    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.7151   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    1.1165    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.1653    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    1.3326    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.4911    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.3741   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.8945   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.8505   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.3511   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -2.2269   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2303    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    1.9400   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -1.9154    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.0155   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.5739   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    1.8542    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    1.9194    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    1.6005    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.3216    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    2.2567    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    0.6213   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327018

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.46
11 0.62
12 -0.14
13 0.08
14 0.18
15 -0.14
17 -0.3
2 -0.57
26 0.15
29 0.15
3 -0.82
33 0.15
34 0.15
4 -0.66
5 -0.57
6 0.37
7 0.37
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <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>
07E3266A00000002

> <PUBCHEM_MMFF94_ENERGY>
35.4145

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18187369826468268096
11089746 13 18131626807285434988
11401426 45 18408886226750989621
117890 112 18343584027400441592
12107183 9 17617096902235981809
12236239 1 18409729564854000566
12616971 3 16660649582664621782
13533116 47 18129944469049285386
13897977 58 18413672413403447277
1420 363 8718825396727956437
14251718 22 17846498166241193711
14251764 18 18409451393176561065
15048467 5 18343019990873074480
15196674 1 18409730646948577199
17834072 33 18201999962288672766
18222031 100 11672063034641486762
18522853 276 18410575089343395444
200 152 18342738528728277675
20281389 69 18336547127624509985
20645477 56 18344144804147637028
20645477 70 16773529772169032110
21150785 3 16988835099485075021
21267235 1 18336275620834220758
212847 35 18343018856906542072
23402539 116 18272085006891758845
23402655 69 18342174462041239558
23559900 14 18201999941125163656
26918003 58 17240486922249838809
2916195 48 18272928362501803520
293599 30 18412827975577831421
300161 21 18410289199045118645
34797466 226 17203334454391063724
34934 24 18410852166036257142
3545911 37 18410295809390118934
4214541 1 18410294722557645157
42788 4 18413390942763843486
4340502 62 16370728114753408600
4463277 17 18411420604836479005
5104073 3 18335703818895115954
5374978 207 18259981548881569776
542803 24 17275388694201750376

> <PUBCHEM_SHAPE_MULTIPOLES>
332.89
13.6
1.59
0.75
0.08
0.2
-0.01
-5.28
-1.97
-0.34
-0.08
0.38
-0.11
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.344

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
