52911279
  -OEChem-06192615443D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.5848   -2.1328   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.3502   -0.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    1.1311   -0.8484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.0147    0.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0126    0.1855    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.1043    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -1.2115    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -1.2670   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.4175   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -0.0439    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.3957   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.1713   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.0297    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.2249    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    3.5535   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.0243    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.1512    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -0.4198   -2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.6425    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.0949    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    0.1813    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.9489    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.0400    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -1.2352   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -0.6951   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.4201   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    0.9851   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    2.4249    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.6306    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.2259   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.1346    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    3.4378   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    3.6259   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    4.4993   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.0342    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -0.1924    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.3102   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    0.5024   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -0.5170   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52911279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
46
12
26
52
48
57
34
56
35
16
45
28
8
27
43
42
59
49
44
55
25
47
3
53
22
31
29
51
50
10
58
33
18
6
38
14
13
32
7
19
11
60
37
24
15
30
36
20
17
5
21
23
4
9
39
40
41
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.14
11 0.27
12 -0.15
13 -0.15
14 0.08
16 -0.15
17 -0.15
18 0.28
2 -0.36
27 0.36
3 -0.9
30 0.15
31 0.15
35 0.15
36 0.15
4 0.47
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 10 12 13 14 16 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03275CAF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.0156

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17697342627896179497
1100329 8 13667100885387394795
12788726 201 17968095262160804649
13538477 17 17678444282125030152
13583140 156 17409875463849630890
14004458 79 18049123827082280213
14181834 199 17692502908849939477
14617773 55 17386279874843894600
14787075 74 16737241661360435963
14863182 85 16478510215825421414
14866123 147 15260074946817628430
14993402 34 18337111258720071095
15219456 202 16773793735820446778
15906896 17 17753594768465808281
16752209 62 18189038837900913845
16945 1 18333728013706114819
17804303 29 17417826053414459935
1813 80 18339920536619636919
18186145 218 17775568606666695554
18222031 100 18339358677872985615
19049666 15 16988848258784770122
19868273 325 18334846234438395769
200 152 16950552290227121890
20361792 2 18262784289719688947
20511035 2 17615946834369017387
20600515 1 18196352926529558211
21330990 113 17986972768517758537
21486144 27 17274811476403823712
21524375 3 17467615010684994109
22112679 90 18334576858453214133
228727 97 17676494942682639740
23402539 116 18187083949371553694
23419403 2 16258628691218354287
23557571 272 18341887507214059296
23559900 14 17060341846576132834
23598288 3 17970047981404073801
2748010 2 17632568353456718619
3286 77 16988844990219556263
5845 1 13649180014054186549
6049 1 18059566954426973464
6442390 28 17840307714504890921
7615 1 17168699718289662528
77492 1 17603861174370746706
81228 2 18337095775257746921
90316 7 18335968810119685737
9709674 26 17059771251280744526
9999458 23 17560814220855192971

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.94
2.24
1.98
1.22
3.02
0.23
-2.17
-0.8
-1.8
-1.06
1.69
-0.36
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.26

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
