70432404
  -OEChem-05062417043D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.3088   -0.2274    0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.2358   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    2.2354    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733   -1.3013   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    1.3448    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.3148   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.6204    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -0.1080   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -1.9784    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.7399    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.7369   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.4660   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -2.4012   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    0.6108   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    0.2621    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.0798   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    2.6537   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    0.5973   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -2.7182    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -1.6724    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.9012   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -1.7953   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -3.4583   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.5637   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    0.7867    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.5491   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -0.3200   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    3.0390   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    2.1237   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    3.4883   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087   -1.7184   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70432404

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.34
11 0.42
12 -0.15
13 -0.15
14 0.28
15 0.66
16 0.28
17 0.06
18 0.15
19 0.15
2 -0.43
22 0.15
23 0.15
3 -0.57
31 0.4
4 -0.68
5 -0.57
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0432B69400000001

> <PUBCHEM_MMFF94_ENERGY>
44.2521

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334584542202155578
10756046 5 18264765463380750922
12186901 62 18410007728368624173
12916754 54 18201159956990716768
14251751 93 18343018874514121038
15961568 22 17971750223780586588
17134986 127 17613989699888383317
17870717 6 18342470226690830774
19433438 38 18272373057616620782
19489759 90 18407758132332182090
1986462 14 18413393129076302956
200 152 17275387628891813250
20300324 65 18409451396849140060
20645477 56 18337395941726121913
20645477 70 17560807628507771782
20871999 31 18410849945828348117
21065201 7 18409720773272152506
21637258 2 15913034474443031519
22094290 60 18408605889581922738
2297311 6 18339370750334971351
2306618 200 18201447964681191827
23402539 116 18411416224233529527
23403322 49 18272371992306475486
23557571 272 18271813414481945285
23559900 14 18340759438153442912
2748010 2 17904178671574188915
3268164 11 18335132102934399213
3286 77 16988001733641757347
4028521 119 18187918487091837173
4214541 1 18410294679687074038
559249 180 18263921039099530458
573450 72 18260819372520963994
633830 44 16443641103737958716

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
10.04
2.48
0.91
17.02
0.81
-0.03
-2.7
-3.38
-3.07
-0.22
0.01
0.24
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.103

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$