1725588
  -OEChem-05102407313D

 39 41  0     0  0  0  0  0  0999 V2000
    5.4705   -2.0885   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.6612    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    1.8462    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -2.5848    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.0234   -0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.4923    0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.5535    0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.3420   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.2906   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -2.4130   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.8680    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.0069   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    2.3696   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    1.8173   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    2.8965   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    0.7622    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.8355    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.8303    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -1.3641    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -0.9178    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -1.1534   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438   -0.5155   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.3270   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -1.5963   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    1.1977    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.4558   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -2.5302    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -3.3784   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.6890    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.9764    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    2.9268   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.9364   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    2.8191    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.8901    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -1.8501    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -0.1475    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -1.9017   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151   -0.7373   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0670    0.2337   -0.6881 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 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1725588

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
39
37
14
16
26
40
43
23
34
8
7
21
17
25
24
36
18
22
41
9
27
12
20
38
33
31
4
42
5
2
15
6
35
10
19
3
32
30
11
13
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.28
12 0.22
13 -0.15
14 0.09
15 -0.15
16 0.12
17 -0.11
18 0.62
19 0.69
2 -0.28
20 0.44
21 -0.29
22 -0.3
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.82
6 -0.42
7 -0.54
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 2 12 13 14 15 rings
5 6 7 16 18 19 rings
6 1 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
001A549400000001

> <PUBCHEM_MMFF94_ENERGY>
40.621

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18410289220810170790
10622 236 17557685139701999351
10693767 8 18128235974452027271
12107183 9 18197792007173616025
12555020 224 18408599293050531671
12596602 18 16773799203477384090
12760667 363 18413109450797148251
12839892 36 17131836490855922847
13402501 40 18410295787578185406
13533116 47 18272367624361697857
13544592 145 18114176480126899109
13911852 28 18340204064548919814
14790565 3 17329995690035304281
14866123 147 17836089974424678424
14931854 50 18041566836821342334
15183329 4 18187917366632932509
15196674 1 18410578349202201328
15352361 1 18410295792015142314
15420108 30 17550396133671800633
17349148 13 18060707195166079901
17492 89 18192998346645073083
17857418 61 18343864437488812143
1813 80 17458348537540110740
19141452 34 18338804411752671192
20028762 73 18059853969574458134
20403669 9 18412270514730102454
20645477 70 18262797487858926865
21267235 1 18409740568254303427
21279426 13 18334569136639813629
21315764 119 15791725265665368394
21521239 73 18198327633183254159
221357 26 18334571339377852613
221490 88 18190472730123581784
2215653 11 18335135410460175927
22224240 67 18057876043499716800
23402539 116 18273214218925651333
23559900 14 18266174118391411873
2871803 45 18187081750221723722
3004659 81 18113620071624927790
3014063 24 18060413621134920511
314194 84 18411989078376091626
335352 9 18337394838194126021
3421961 26 18411982494529298224
4214541 1 18410296891210577369
46194498 28 17531246214011281260
5104073 3 18343310283380968209
5207 123 18409446981701959253
5283384 97 18342449353065551631
559249 180 18410854318062577961
59682541 35 18272077324181736298
6138700 20 18409446951832613535
9709674 26 18190467249349679747

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
14.33
2.91
0.78
4.29
0.44
0.1
-8.52
2.48
-2.11
-0.01
0.73
-0.13
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.362

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$