1944110
  -OEChem-04242423563D

 33 35  0     0  0  0  0  0  0999 V2000
    0.0298   -0.2752   -0.4389 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.6077    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.2334   -0.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.9263    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -0.8384   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.5134    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.1450   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.4149   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    1.5022   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -1.5263   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.2376    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.7900    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.5675    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    0.1431    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    0.9361   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480   -1.1161    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    0.4635   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -1.5888    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748   -0.7989   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -2.1634   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    1.6681    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    2.1194   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    1.2775   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    2.5255    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.5799   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.2926    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716   -1.2845   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.1131    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    1.9345   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.7343    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359    1.0806   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -2.5717    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630   -1.1663   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1944110

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.15
6 0.23
7 0.24
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
3 3 4 7 cation
5 3 4 5 6 7 rings
6 14 15 16 17 18 19 rings
6 5 6 10 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>
001DAA2E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.555

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339350964380747904
10354089 29 13830131689344719874
10613725 11 12829487056264111031
10638233 991 15554443041682927856
10835480 77 18410004430050791773
10968037 39 18409167719086839575
11045977 3 18410011069573703169
11089746 13 15430037673097471036
11315181 36 18272090505098938921
11719270 70 18341326721745060206
11724838 91 18342734157184845532
12516196 113 18342455950214328697
12596602 18 17417816127602497722
12788726 201 12324225170647995005
12916748 109 15339123429305877984
13288520 33 18335139804749646877
13402501 40 18410576192981276515
13533116 47 13758086156155254228
13685833 64 18409171034859672979
1420 363 18413392033500965871
14251732 16 18412544340485889016
14251752 14 8286207140657607846
14461889 52 18410005581380887906
14848160 23 18335420175313087955
15183329 4 11458418033521891573
15716309 27 17917992776356280695
17834072 8 11025794301616491409
17844677 252 18341619200053397888
18222031 100 17313108540531606028
19489759 90 17530964674963325749
200 152 18273494559640384881
20281389 69 10231754483174393399
20621476 66 9151178662248578183
21150785 3 17676214576392853078
21267235 1 18202006491657002902
21315759 40 15769773541970759948
21623969 137 18059858354703788366
22224240 67 16558746828297213759
23035841 295 18260548914034952097
23198884 109 14417852545108655687
23402539 116 18040151820937066853
23559900 14 18337102471491705961
29717793 49 14129056989883945098
3004659 81 17894348890770388324
3545911 37 18272651251644206612
4073 2 18186526522334846267
4325135 7 18202282515370792060
474229 33 18343021090326738519
5104073 3 18200309910328274480
5283173 99 18114456756882289053
542803 24 13470685945051413640
54446538 1 12463567387744051131
59755656 215 18261112941867623538
7495541 125 17917988395405353432

> <PUBCHEM_SHAPE_MULTIPOLES>
379.03
19.31
1.57
0.77
3.91
0.09
0.01
4.15
0.3
0.14
0.03
0.39
0.04
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.856

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$