23579705
  -OEChem-06282408383D

 48 52  0     1  0  0  0  0  0999 V2000
    2.7258   -0.5717   -0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.2915   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    1.7253   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1654   -0.8276 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2211   -3.7714    0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.6517   -0.6509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7403   -1.1032    0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5865   -1.4973   -0.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7938    0.0578    0.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3599   -0.3906   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    0.6078   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4927    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -2.4753    0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1507    1.4038    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -1.9224    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.5323   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.6111    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.6126   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    1.0051   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    2.7195    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    1.6989   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.7685    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    0.3633   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    0.8963    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.0590   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.2519    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.3503   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.0440   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -2.3164    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.6728    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.6452    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    1.3906    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.2756    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -1.0579    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.6542    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.5769   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.4573   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.4507    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    1.1195   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0231   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    3.5401    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -4.4242    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -4.1698   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    3.6421    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -0.5916   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.5681    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    0.3819    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890    1.8460    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23579705

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
11 -0.14
13 0.27
14 0.14
16 0.27
17 -0.14
18 0.08
19 0.41
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 -0.29
24 -0.3
3 -0.53
38 0.4
4 -0.81
41 0.15
42 0.36
43 0.36
44 0.15
45 0.15
46 0.45
47 0.15
48 0.15
5 -0.99
6 0.14
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 donor
1 4 cation
1 5 cation
1 5 donor
5 1 6 8 11 18 rings
6 11 17 18 20 21 22 rings
6 4 6 7 9 10 16 rings
6 6 7 8 12 13 15 rings
6 6 7 9 11 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0167CC3900000001

> <PUBCHEM_MMFF94_ENERGY>
85.0951

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.167

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18188218679288513476
10411042 1 17835245541047393463
10863032 1 18341048630859141815
10906281 52 18128825316858240504
10948715 1 18267583687670547532
1100329 8 18411133619744243130
12592029 89 18410007753943567761
12644460 14 18341896264546627433
12730499 353 18409173233830155001
13009979 54 17271735974819473491
13140716 1 18197771300793182464
13464514 151 18412545431133353521
144361 1 17346884424886550678
14787075 74 18267305529062762565
14817 1 13384337229809856642
14955137 171 18264195916531799186
16945 1 18341341010942348816
1813 80 17699286560217155662
19765921 60 18198890582039162601
20691752 17 17023178349289048155
20905425 154 18198625423775500564
21041028 32 18124025728667648413
21421861 104 18265053535506207097
22112679 90 17840025135225030849
229495 10 15294380714636837253
23419403 2 17977144324044795179
238 59 17830127494976866021
25 1 18412259575147810004
2748010 2 18194979649639306996
298252 57 17560242543032490212
3286 77 18042968666716837623
34934 24 18059855094813210096
394222 165 18202559618181643377
427121 178 18041002855911564297
4340502 62 18333735736600528105
439807 62 12036599617484716009
474 4 18340487867313586697
5845 1 12227246995237471138
5895379 119 17128185927573881145
6442390 28 18191028004770218755
70251023 43 17912948087779652830
7364860 26 18337386046042454642
81228 2 17105639749702320632
9999458 23 18261398887815417341

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
6.28
3.18
1.53
7.62
1.1
-0.21
-3.29
0.29
-3.04
1.01
0.4
0.26
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.638

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
