70379250
  -OEChem-04182408433D

 35 36  0     0  0  0  0  0  0999 V2000
    4.9086    0.5822    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.9958   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.0496   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -0.0473   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.6951   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.3383   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    0.8390   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -1.4352   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -2.0807   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.3392    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.1851   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    0.8656   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -0.1462    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -1.0391    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    1.2127    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -1.5441    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    0.7080    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313    0.8290    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483   -0.6705    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.7760   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.8775   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -2.0473   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -3.1600   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -0.8146    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    1.8894   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -0.8335    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170   -0.7115    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -1.7577   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    2.2902    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -2.6174    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7659    1.3880    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205    1.5440    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    1.4119    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986    0.3042    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221   -1.0636    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  3  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70379250

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
67
69
56
46
29
74
8
81
15
21
57
35
48
9
24
27
55
7
14
84
54
59
4
88
39
40
65
68
79
16
43
63
49
11
17
53
75
50
41
18
76
58
6
44
66
61
47
80
45
22
32
19
13
37
51
3
10
62
78
33
70
73
30
36
34
87
1
25
77
86
42
5
71
52
28
31
26
60
82
20
85
72
64
38
12
83
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.03
11 -0.14
12 -0.18
13 0.28
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 0.09
30 0.15
31 0.15
35 0.15
4 0.08
5 -0.15
6 -0.15
7 0.47
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 10 14 15 16 17 19 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0431E6F200000002

> <PUBCHEM_MMFF94_ENERGY>
62.2099

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340481249243243912
10354089 29 17775567542005358000
106641 1 18261669368298076352
10670039 82 11743847957927030819
10693767 8 11386630928647436632
10835480 77 18342171116805580425
12107183 9 17549272432523670339
12166972 35 13623534553971078598
12236239 1 16702299044570174204
12516196 113 18202283602235050633
12596602 18 17489592251159375923
12892183 10 18131073675632377797
13073987 5 18270688563206291545
13403585 85 18202002114653279537
13540713 4 18121209875853355772
13668630 136 13767927909766938784
14251752 14 15719382915917720551
14251764 18 18113617924088694672
14252887 29 18339934718169242143
14341114 176 18059581260530175265
14849402 71 18127971013260917088
15048467 5 17060335232300110096
15183329 4 8790895089936384676
15196674 1 18410017607052303071
15475509 35 16805864236157855360
15788980 27 16153427246784377599
1813 80 17240774960263450645
18785283 64 18267861868919779344
19141452 34 18408329874278850239
20281389 69 13901908886453473146
20735858 18 18410569596380683546
21150785 3 13479141172996348538
212847 35 12031790240910278174
21637258 2 15719381842091617248
22079108 93 17989480849430818792
22224240 67 18271518775810312818
23402539 116 17458339732487635325
23559900 14 18411134767033059761
239999 70 18271255936797180198
26918003 58 18411140234230670961
29717793 49 13262679218780997650
300161 21 18272930497300756143
3004659 81 17749403554325246782
3009799 131 8214140764355850502
4214541 1 18337115575489322669
4340502 62 18272650151990374794
465052 167 17894630366443119456
5104073 3 18268425729326237024
5758199 1 18202562908638080378
5924683 9 18060136592261913255
59682541 35 18341329002356286058
67856867 119 18263932197187240717

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
16.73
1.69
1.01
0.09
0.45
-0.19
-0.61
-8.49
0
0.22
0.87
-0.19
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.022

> <PUBCHEM_SHAPE_VOLUME>
212

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$