1566154
  -OEChem-04232421093D

 43 46  0     0  0  0  0  0  0999 V2000
    2.4258    3.4733    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.3725   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    0.9219   -2.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.6684   -0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    0.0140   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.8781   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    2.7764   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -0.2777   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.2928    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    2.3201    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    3.1848    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -0.8396    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.5389   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    0.4175   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.6541    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.8477    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.9731   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634   -0.7111    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    1.0903   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    0.2137    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -2.9250   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.3101    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -3.4643   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.8492    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -2.9263    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    2.6643   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.9731   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    2.5357   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    3.6058   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    1.5242    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.5890    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    4.0875    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    2.3961    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -2.4237    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    1.6150   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.3584    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    1.8232   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940    0.3284    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -3.3557   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -0.4758    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -4.3025   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.4301    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -3.3458    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1566154

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
7
12
11
14
10
2
5
3
16
4
6
15
17
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 -0.2
13 0.63
14 0.65
15 -0.15
16 0.05
17 -0.18
18 -0.11
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
5 0.33
6 0.3
7 0.3
8 -0.24
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
5 5 8 9 12 15 rings
6 1 4 6 7 10 11 rings
6 16 21 22 23 24 25 rings
6 5 12 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0017E5CA00000001

> <PUBCHEM_MMFF94_ENERGY>
65.8921

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 16609130514237471233
10165383 225 18191883420347782756
11578080 2 17895469216015747685
11582403 64 17201346610593641360
12156800 1 16269980852686305248
12422481 6 18043222765820177472
12633257 1 18115565141568938578
12788726 201 17905053543121923906
13134695 92 18268987579493996503
13140716 1 18335695083269407842
13583140 156 18341613776147311429
14178342 30 17826238672631358315
14223421 5 18189064234238006243
14955137 171 18340773650316614002
15420108 30 18268982253961558562
16945 1 17533794950768415911
17980427 26 18272085062526283221
1813 80 17701548290179761158
20510252 161 17684082479105232622
20600515 1 17391902661808428294
20691752 17 16153432731573814771
20905425 154 18115040665743111423
21041028 32 18196649584363327096
21524375 3 17840592818190149245
21731228 192 17980479280361517552
22182313 1 17603857893717515423
23175994 123 18195808462252860083
23419403 2 18042945611052720780
23559900 14 18187089446929770925
2748010 2 17749109968057894791
3411729 13 18187648024305901768
35225 105 17328608600444937344
495365 180 18410285913590283741
5104073 3 18188788184405962179
5265222 85 17828505879247199892
56638632 10 17984674926781936968
5895379 119 16913714107054185569
7364860 26 18410017632326169595
81228 2 17470739801277123090
84936 31 18343012294386755342

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
6.9
4.15
1.59
7.97
1.07
0.43
-0.21
-1.89
-5.43
-1.1
-0.13
0.47
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.925

> <PUBCHEM_SHAPE_VOLUME>
258.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$