203060
  -OEChem-04262421573D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.8454    0.4964   -2.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    1.5814    0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.1223    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.5530   -0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    0.0460    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5990    0.7340   -0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0537   -0.1388    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.2391   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    0.2964    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -1.6349    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    0.4520    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.1478   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -1.1106   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.6920    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -1.5664   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -0.6652    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.0250   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    1.8207   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.5558   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    0.0144    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.1309    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    1.3275    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.3874    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -2.1186    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.8350   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -2.1450    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    1.5215    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -0.0407    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    0.3319   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.2046    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.8260   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    0.7897   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -2.6244   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.4729    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.3643    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  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 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
203060

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
19 0.36
2 -0.53
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.45
35 0.45
4 -0.9
5 0.27
6 0.42
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0003193400000002

> <PUBCHEM_MMFF94_ENERGY>
31.0254

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13398363313193498987
11370993 70 18412262831244794763
12236239 1 17346595266118434332
12251169 10 18273495658629753894
12916748 109 11743839175077216343
13538477 17 17060048289582072940
13675066 3 17561076965426797194
14252887 29 18114187427497441729
14943859 89 13470685940703640583
15219456 202 18261101950755766772
15342168 16 18196087966114284780
15375358 24 17821731662683403555
15375462 478 17846781771521774105
15848700 24 17240201049310876743
16752209 62 15140948548484285405
17834072 14 18334299803055730755
18186145 218 14562817693989904103
19050596 39 18202003230996220267
19141452 34 18260551134865684607
200 152 18201998824570738683
20279233 1 17895202098897903035
20645477 70 18342176627047921023
22485316 2 18335138700405040083
22854114 59 18412265059947342248
23048698 100 18060423512359914448
23402539 116 16588020191230527271
23557571 272 17458624454364605037
23559900 14 18411138047570045624
26918003 58 18343301453254858283
276578 36 15267066921446296430
296302 2 18272937145857415257
31174 14 18335414673660688780
3286 77 18408886218002831936
33824 294 18408041792877976042
42 15 18409451375527147873
474 4 17701806916194272848
5104073 3 18412546535092956227
5374978 207 17988926660767699905
581208 293 18260270771594251234
69090 78 18407759248828753603
76465 3 17822280263225409874
81228 2 17023753282000850085

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.5
1.44
1.11
5.14
0.33
-0.17
0.8
1.95
-0.79
0.05
0.36
-0.18
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.573

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$