65013
  -OEChem-04192404423D

 44 45  0     0  0  0  0  0  0999 V2000
   -2.1376   -2.2786   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    3.7261    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.1290    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -0.3115    0.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    1.7783    1.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.6847   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.4840   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.3365   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.5445   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    2.4996    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    3.3065   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    3.3753   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.3954    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.7741    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -0.8391   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.3128    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.6378   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -3.6981   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -0.5874    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -1.9124   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.3871    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -4.1739   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.8381   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0635   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -1.4737   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.7033   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.6925   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    4.1729   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    3.7884   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    4.2333    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.8112    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -2.0721    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -2.2075    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    2.3128    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.3091    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.0514   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -4.1158   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -4.0326    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.1802    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -2.5352   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -1.6013    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -5.2651   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -3.7550   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.8374   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65013

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.62
13 0.69
14 0.58
15 -0.14
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.57
34 0.37
35 0.15
36 0.15
39 0.15
4 -0.47
40 0.15
41 0.15
5 -0.49
6 -0.12
7 0.14
8 -0.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 15 16 17 19 20 21 rings
6 4 5 6 8 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000FDF500000001

> <PUBCHEM_MMFF94_ENERGY>
59.6411

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18268707388739420015
11578080 2 17167863075587155188
12553582 1 18335714857230467894
13004483 165 18269250495828032158
13083527 12 18050548936028190450
13140716 1 18337964488022066779
13294875 104 16472041844990880483
133893 2 17753612643670885524
13681431 1 18046336702476281806
16945 1 18342462504059862440
19049666 15 17187286764851802758
20028762 73 18199188387446890517
20600515 1 18343301461449010845
21033648 29 17914893141018320504
21421861 104 17906468958242323467
21452121 199 18124020493102767954
22112679 90 18338531840158736467
22393880 68 16615885449679985479
23419403 2 17476026613949868175
23598288 3 17751637637937087542
257057 1 18268140045070877947
2748010 2 17834416526591086871
350125 39 16315570796119049056
394222 165 16817403897351301153
404807 78 15161195354905004806
5265222 85 17690587203461183366
6442390 28 17910111313419901305
81228 2 18410283688359867994
90316 7 17534357638734386244
9925002 15 18339934804184359685
9981440 41 17255932617263826312

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
5.52
5.33
1.68
0.46
2.1
0.1
-7.26
-0.72
0.81
1.91
0.3
0.39
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.551

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$