71477772
  -OEChem-04182417393D

 36 37  0     0  0  0  0  0  0999 V2000
    1.6246    0.6999    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.3913    0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -2.3762   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.2244    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.5431    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    0.9142   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.5010    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -1.4032   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.6338   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    0.8021    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -0.3431    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    2.0551    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -0.2146    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.0260   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    2.1690    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.0867   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -0.0323   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -1.3576   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    0.1372    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -2.2724    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.9743   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.1493   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    1.8307   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.9500   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -1.2181    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -0.9355    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554   -2.3904   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.8068   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -0.2387   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    1.4916   -2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.4683   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.3323    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.9493    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    3.1535   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    2.0511   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.0050   -0.7792 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 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
108
106
99
39
68
36
13
60
72
96
80
26
31
51
10
64
38
28
110
35
98
43
91
29
113
55
4
25
7
73
84
17
44
105
42
88
69
66
24
9
20
104
97
94
40
81
85
70
33
82
41
76
45
11
32
61
111
22
71
16
101
102
34
100
48
114
23
90
56
2
57
83
15
79
112
50
95
109
87
77
93
54
92
86
65
14
12
49
47
89
75
63
3
30
78
27
5
74
6
37
62
8
19
46
58
18
107
53
67
52
103
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.08
14 0.03
15 -0.15
16 -0.18
17 -0.14
18 0.71
2 -0.23
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 8 hydrophobe
1 9 hydrophobe
6 10 11 12 13 14 15 rings
6 2 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0442AA0C00000001

> <PUBCHEM_MMFF94_ENERGY>
52.8652

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340765940364858579
11128504 68 17748829639283239212
11458722 379 18336261267196033515
11543360 7 16588018052479063145
12032990 46 18341607157397110081
12236239 1 18040999514469186220
12670546 177 18113617889043063468
12892183 10 12391516398943733693
12916754 54 18341896281705417168
12969540 114 14706926258825431843
13288520 33 18342174444855959067
13675066 3 14333415544593746169
14123255 352 8430319038883726691
14251751 18 18343019978468317958
14252887 29 15841834422154502078
14386348 63 17418092092357544358
14790565 3 17979921514930378225
15196674 1 18411416228312082392
15209294 21 9727638319129314161
17804303 29 18272367616167246281
17870717 6 18341899532599975838
18186145 218 16081092588775128240
18915474 69 18334576858331570116
19862831 5 17894629249229590992
200 152 18260830380279342232
20281475 54 18342178872988554873
20300324 65 18409450263046514688
20374829 77 18413384324050623786
20432913 95 15626503886773695284
20671657 53 18271527580119048313
20871999 31 18333726931764707137
21267235 1 18410013247892391891
212916 134 7997697445650572245
22950370 63 18411142476087535619
23175994 123 17060337444445761769
23402539 116 18335698313084353006
23403322 49 18341610408370932819
23557571 272 18059010554351555904
23559900 14 18340476816552443592
3004659 81 18260544511646286666
335352 9 18412257312617793605
4214541 1 18338796711034409032
465052 167 18128822017901123919
474 4 16588314937957057940
5104073 3 18131064918436492896
5352402 22 16343994614752744884
559249 180 18264483980035456938
633830 44 16660650630668524000
67856867 119 18333731351787565532
7495541 125 17917424342056709224
7808743 9 8430016665070680046
9709674 26 18336825419597522186

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
11.59
2.08
1.03
7.42
0.14
0.37
6.12
2.75
-1.37
0.05
0.88
-0.24
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.33

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$