62329048
  -OEChem-04262404233D

 40 41  0     0  0  0  0  0  0999 V2000
   -4.7305    0.0706    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -1.6145    1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.0083   -0.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.7261    0.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.8103   -0.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.0119    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    0.3940   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -0.2993   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    0.0513    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.6072   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -0.8223    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.8657   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.8027    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.8855   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.7921    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    0.6126    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8466   -0.0119   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.6941   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -1.5303   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -0.2691   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    3.0239    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    0.0478   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    1.4807   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -1.3811   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.0226    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.5101    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.5255   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6234   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -1.4543    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    1.5846   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8042   -0.5190   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4240   -0.3652   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414    1.0615   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -2.6724   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.5316    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -2.3631   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -0.0886   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    3.4075   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    3.0146    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    3.7247    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62329048

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
24
30
2
6
18
28
25
22
34
33
12
20
8
29
31
26
7
16
32
4
9
13
15
21
17
23
3
27
11
35
10
19
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.54
16 0.41
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 0.37
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.55
30 0.15
34 0.15
35 0.4
36 0.15
37 0.15
4 -0.87
5 -0.62
6 0.12
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 5 10 16 18 19 20 rings
6 6 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7

> <PUBCHEM_CONFORMER_ID>
03B710D800000001

> <PUBCHEM_MMFF94_ENERGY>
76.0581

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041287581893701072
11045977 3 18334300902271822979
12011746 2 18113621175083428247
12166972 35 17132114641106044001
12236239 1 16988849358216977633
12730499 353 18334583438295743186
12788726 201 15068618258467521237
12969540 114 18041265630764529799
13073987 5 12031521938297785350
13533116 47 18343303647608489491
13668630 136 17060063614130990910
13685833 64 13470685949594489135
14170010 4 18201999946042707664
14251764 18 12612761220524177435
14528608 73 18408319991089662027
15003188 100 18408603690543083373
15048467 5 14418136206271433247
17834072 33 18202281420481166039
17844677 252 18272939288972671665
200 152 17989209213564904331
20157964 124 18272369806204967200
20281389 69 12179840585961719599
20554085 129 17168135758607386257
20645477 70 18271531879998561566
21033650 10 14763255335355374018
21150785 3 17704352186395127045
21315759 40 16845575305527426591
221357 26 18411702058718330260
2215653 11 18335141990154706157
22289505 5 18411141303857090228
23035841 295 16056879135624680575
23081809 10 17131838677220901889
23424782 7 18335422435041327531
23522609 53 16844188894822487513
23559900 14 18113625611383822244
29717793 49 17917997165633424677
300161 21 14129062529874681739
335352 9 18341618123123798214
34797466 226 18343865533048363925
3545911 37 17966972720828307563
4340502 62 8646766690298858024
46194498 28 18272936007686106404
465052 167 14979954774484794775
59755656 215 17967249780578657359

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
17.18
1.79
1.13
23.34
1.13
-0.04
-0.53
6.91
-3.43
-0.29
0.5
-0.23
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.518

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$