70390909
  -OEChem-05052413503D

 31 31  0     0  0  0  0  0  0999 V2000
    1.3219   -0.8082   -0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    0.5979    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    1.6431   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -0.0631    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -1.5888    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.1493   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -0.4941   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    1.1300   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -1.1533    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.8085   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -1.4751   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    0.4849    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    0.2290   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519   -0.5948    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.3907   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    0.1598    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.3656    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    2.1504   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.9479    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    1.5941   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.4913    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.7640   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.9088    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -0.9938    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.3848   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -0.3636    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -0.5211   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    1.9099   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    2.0648    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    1.0663    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -0.7932    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  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>
70390909

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
81
48
77
66
22
20
35
50
71
18
78
51
9
27
37
7
54
40
65
3
52
67
28
61
45
56
23
21
59
41
72
2
80
57
26
30
11
74
14
10
25
17
79
13
24
73
38
60
19
8
47
16
29
6
34
75
70
33
55
58
43
62
42
32
69
36
4
31
46
53
12
68
15
63
76
44
64
39
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 0.42
13 0.34
14 0.34
15 0.66
16 0.28
18 0.15
19 0.15
2 -0.43
20 0.15
21 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 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
0432147D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2801

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261387889015959256
10354089 29 18411419523253696240
106641 1 18410015481058952339
11401426 45 18334858303807934327
117890 112 18272089370467975832
12236239 1 16950282905651765044
12251169 10 18333732429306859716
12507560 40 18335134242450513702
12555020 224 8070025554009067065
12596602 18 18040992921573328232
12670543 26 10087646991626898624
12714333 28 14979956973687320306
13073987 5 18336265643677615049
13288520 33 7925915889223788535
13533116 47 17489028158908365950
13668630 136 12973881499235642192
13675066 3 18186806859219043663
13760787 19 13830129460684104709
14251752 14 11527958828480222872
14251764 18 18409729598907686363
14341114 176 18410012126937459024
14911166 2 10231752275898618527
15048467 5 17775005695388949064
15183329 4 10663831775597648004
15501527 16 18272086123841731304
17834076 25 15482954951459979631
1813 80 16153711981931734950
187816 3 11024108746101697255
19489759 90 16081083767186498685
19784866 240 11963386315595594814
20281389 69 18413386545166050312
20374829 77 8718827582950472268
20645477 56 18272646857259686158
20735858 18 18261115184056401379
20767249 213 17988924491803881856
21130983 4 17632300089889061872
21637258 2 14779266449005746353
221357 26 9727639397435572554
22224240 67 18343022203356316235
23402539 116 18409444795985585855
23559900 14 18266480727611743494
26918003 58 16732704964736233377
2916195 48 18342454837538068369
29717793 49 10809340027784114346
300161 21 18341887494170609398
3545911 37 18411982456053485814
42 15 17967817115424740534
449060 50 18131918143538452711
465052 167 12613047075407603360
5104073 3 18262238794144087635
542803 24 16343983602662286830
59682541 35 18339646745608438195
59755656 520 15410892959386435317

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
14.96
1.41
0.8
10.7
0.04
-0.01
-4.03
-5.7
0.04
0.01
0.02
-0.05
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.022

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$