3440569
  -OEChem-03272311593D

 38 40  0     1  0  0  0  0  0999 V2000
    3.2720   -0.8156   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.7855   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.2908   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5764   -0.4829    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.7209    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3559    0.8956    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -1.1894   -0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4261   -1.5723   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.0797    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0208   -1.2852   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.9914    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.4480   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.5314   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.6229    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    2.2430    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.3735    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.2103   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.2345    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.9882    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    1.7344    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.1405   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -2.2285    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.1098    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -2.1205   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.3937   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    1.4150   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    1.9735    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.4696   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -0.4507   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    0.2852   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -1.5752    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -2.5989    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.6064    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    3.3156    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    2.0335    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.4499    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -2.2979    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -3.3097    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  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
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  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
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3440569

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.3
10 0.09
11 0.46
12 0.09
15 0.06
16 0.09
2 -0.57
23 0.1
5 0.05
7 -0.04
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 4 13 14 hydrophobe
4 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00347FB900000009

> <PUBCHEM_MMFF94_ENERGY>
37.5617

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18340485693748294372
11086676 242 18339371746946511392
11132069 177 18201153256762594082
12011746 2 18413671305154166262
12382932 28 18271528593820650152
12524768 44 18271253720282532759
12696612 119 18342747320526339126
13140716 1 17981318199080058418
13172582 1 18202004334591870695
14251711 518 18199179779609742702
14251717 144 18270954751988304687
14817 1 16303735111960010090
15757776 16 18411131459185113358
15775835 57 18129383880984758208
15881359 60 17842808106407671636
16945 1 18261114023998272496
17990270 104 18272094850809159782
20201158 50 18334856125542311355
20645476 183 17468484058567481108
20645477 70 18270959150230001247
21501502 16 18340207384400279953
22721475 48 18340773654257692192
22802520 49 17125654808761745310
2334 1 18341617009746196673
23388829 49 18130503132466726133
23419403 2 17829566692285630668
23463225 33 18413109459023306761
23590187 169 18200587107396043647
2748010 2 18055912087539423038
2897 32 17764866188257680276
528862 383 18268988859425665063
7364860 26 18130223890588491176
81228 2 18050582745984377337

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.9
2.73
1.06
1.73
0.93
0
-1.31
-0.25
-1.11
-0.13
0.2
-0.28
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.853

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$