60107106
  -OEChem-04262410593D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.2866    2.0307    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -0.6874   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.1333    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -0.1363    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -1.0216    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -1.4514    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -2.0109    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.8076    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    1.3304   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.4104    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.9560   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.3871   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    0.1984   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -0.7109   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    1.1629    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.0797   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.7941    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3272   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    0.1264    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.9656    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -3.0239    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    2.1928   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.8354    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    2.2918   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    0.2699   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -1.2991   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.0361    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.9498   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.4218    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767   -0.3046   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.1041    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    1.1473   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60107106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
16
1
14
15
7
9
5
4
11
6
12
10
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.09
11 -0.11
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
4 -0.24
5 -0.2
6 -0.15
7 -0.15
8 0.57
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 10 14 15 16 17 18 rings
6 3 5 9 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
0395296200000002

> <PUBCHEM_MMFF94_ENERGY>
62.8433

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201424923305333552
10366900 7 17846780694007105642
10906281 52 18199771205185793376
10968037 39 18413392051018393252
11315181 36 18202568384579120520
11796584 16 18113056030776895706
12011746 2 18272937115987914126
12236239 1 16515401872026799970
12403259 415 18411975875536302169
12500047 106 18333168370983253130
12788726 201 18199182893292416216
13533116 47 14548743863634532294
13668630 136 16988846094147419199
14115302 16 18186528729926716252
14251731 8 18407759226989582356
14386348 63 18343304777396034342
14573314 32 18409166593177725774
15042514 8 18044100279453118803
15099037 51 18410575093453623023
15196674 1 18340206392040846760
15242439 84 18411698785720791272
15375358 24 18341894103824629902
15788980 27 18272367594217519678
15961568 22 17750794535826021228
17834072 8 18335697239437533093
17870717 6 18339092522348222959
18186145 218 18336541638661424441
19141452 34 18130229363030999383
19489759 90 18260828193761251862
200 152 17131833148833107136
20279233 1 18342183271219688518
20374829 77 18411697694793894898
20645477 56 18259984864496186261
20645477 70 17917997157175625542
20871999 31 18334013878303088117
21065201 7 18260259789209947043
21267235 1 18411427232071276075
21279426 13 18194402190933127190
21637258 2 16056022684970788487
221357 26 18343012290635126629
23175994 123 18060703909595544873
23402539 116 18334852809837972028
23536379 177 17313101939166702754
23557571 272 18408605846490156556
23559900 14 18411976996781242360
26918003 58 18343021103496210586
2871803 45 18341335513790593206
3004659 81 18114463354336995410
351380 180 18413669114937285198
3545911 37 18408604755758048815
4214541 1 18408041818531371309
474 4 15359119267711303212
4921388 177 16588599702498883555
5104073 3 18411419544185286192
5283173 99 18337387149838863972
542803 24 16660365883211226286
559249 180 18187077317794758698
69090 78 18272085028641181007
9709674 26 18266176330304441195

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
11.97
1.69
0.87
8.13
0.01
0.02
0.16
2.27
-1.22
-0.2
0.05
0.06
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.621

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$