35803
  -OEChem-10131908533D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.0693    1.7918    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    0.6440   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.3304    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.3113   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.8489    0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.7290   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -0.4135    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.0786   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.0558   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.5976    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.1726    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.1342    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -1.1862    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.6678    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.6792    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.6315    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.3634   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -0.1105   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.0770   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.9852    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -2.1166   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.8045   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    0.8906   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626   -0.4094    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.1943   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.9438    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -2.6894    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    2.3086   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7244   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822   -0.6117    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    0.6456   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -0.7707   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 27  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>
35803

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.48
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 0.23
16 -0.15
17 0.25
18 0.78
19 0.28
2 -0.43
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.15
26 0.15
27 0.15
28 0.27
29 0.37
3 -0.57
4 0.03
5 -0.57
6 -0.49
7 -0.1
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 donor
1 6 donor
5 4 5 14 15 17 rings
6 11 12 13 14 15 16 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>
25

> <PUBCHEM_CONFORMER_ID>
00008BDB00000003

> <PUBCHEM_MMFF94_ENERGY>
42.0956

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.589

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408324405878120998
11287383 113 16272204223531052931
11315181 36 18187652426452350728
12091667 2 18409169909272364169
12166972 35 18272089430587404168
12236239 1 18409448072364994458
12403259 415 18340194250559301905
12516196 113 17989768899971090632
13288520 33 18272933830200730453
13533116 47 18059575746467972210
13862211 1 18410289207371517051
14251764 18 18407755933456626186
15048467 5 12179837299847234967
15099037 51 18335703861870927967
15196674 1 18337954484874130115
17834072 33 18272367585469296958
17834072 8 18260267460306386918
18681886 176 18341604962579190049
19489759 90 15357694185067757053
200 152 18060137639531767419
20281389 69 17967248707079738492
20612939 158 17749115538440807732
20645477 70 18201443519923361918
21150785 3 17894351111352740182
21236236 1 18410856521518379537
21267235 1 18410860992758312515
21709351 56 18334288773912277637
23402539 116 18272084998613177357
23402655 69 18411412874807839501
23536379 177 16845297124352625890
23559900 14 18269268135295114312
3004659 81 18261395512688365326
335352 9 18408886264909803951
34797466 226 17346324838499566820
3545911 37 18409731768420097770
42788 4 18411420609553342016
4325135 7 18341894095213492823
4463277 17 18410012134720434472
474229 33 18411138043539088535
5104073 3 18338518538623552443
59755656 215 18410297987007694590
59755656 520 17530960319508409035
7495541 125 16629957849726072291
8209 1 18410573993741392253

> <PUBCHEM_SHAPE_MULTIPOLES>
358.46
15.12
1.4
0.66
11.43
0.02
0.04
0.67
1.99
-0.61
-0.03
-0.35
0.07
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.673

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$