70503394
  -OEChem-05042415253D

 39 39  0     1  0  0  0  0  0999 V2000
   -4.5104   -0.3167   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.5062   -1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.0060   -0.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3324   -0.7073    0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2237   -0.2870    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3388   -2.2458    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.3903   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -0.0468    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -0.0195    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.4018   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -2.9391    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    1.3840    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    1.1557    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -0.5674   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    1.7832    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.0598   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    1.2352   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.0802   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.5337    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.3596   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -2.6462    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -2.5389   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.4311   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -0.2479   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.2351   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.7235    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -0.3281    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -2.7252    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -4.0246    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.6528    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    1.4484    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.7237    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    2.0736    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.5936    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.4652   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    2.6984    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -0.3632   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    1.7243   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110    0.1566   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70503394

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
43
38
78
81
72
64
57
74
45
22
65
83
23
15
12
9
44
59
47
51
4
75
14
49
37
71
8
36
70
3
82
25
29
63
69
79
52
33
13
77
61
31
17
39
20
60
19
54
56
16
66
42
50
24
2
73
18
58
62
68
48
11
76
67
35
7
21
40
80
27
30
55
26
10
5
6
46
34
41
28
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 0.14
5 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 1 2 10 anion
5 3 4 5 6 8 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0433CBE200000001

> <PUBCHEM_MMFF94_ENERGY>
41.2808

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335695022981915557
11132069 177 17022902362953059119
12119455 92 17894620483232949246
12251169 10 13479123605978493692
12363563 72 11095893670019951060
12382932 28 14562532877275695953
12491281 212 17560816445400351464
12633257 1 14634858769478525676
12707595 3 11672063021445101618
12730499 353 18334017168696286931
13009979 54 16771557148881559670
13764800 53 17676210151880660229
14115302 16 15051732036170765428
14250199 8 17775004638917191240
14251751 93 17202500904392095449
14787075 74 17911234241599888603
15219456 202 17604438392116244467
15309172 13 18187654638608135730
15375358 24 16950283996821455967
15775835 57 18409161130048039886
15852999 172 17748829609466797587
16752209 62 16558176095921132301
16945 1 17918001572264783830
1813 80 17696472875982038742
18186145 218 18341345443617565172
18219364 16 18335148630016228240
19422 9 17703800180023689670
19765921 60 18127668608263974466
19862831 5 17917707989738336029
201361 129 18196390133889324402
20361792 2 9799698094968475986
20510252 161 18051133897536179210
20645477 56 18042406997149194828
20645477 70 18339921511398209598
21296965 67 10087650303099704118
21524375 3 18413389864885567622
22926399 37 18201718479186549961
231179 274 18411133636955312620
23402539 116 16486979483442952536
23402655 69 17846782914199567020
23559900 14 15719674247586315402
23598291 2 17915468189910282210
25 1 18271258170227243494
3082319 5 16630532838256708528
4028521 119 18202280333475015216
474 4 18200308969736068080
495365 180 18043512950621071127
633830 44 18200053766815473808
7364860 26 18191014621678738458
7615 1 17986387789677141467
81228 2 17612598130373962914
90316 7 15068613894453278719

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.14
2.1
1.63
0.62
1.22
0.14
-3.17
-1.6
-1.13
0.96
1.06
-0.15
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.297

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$