443157
  -OEChem-10171922493D

 29 28  0     1  0  0  0  0  0999 V2000
    4.8394    0.4280    0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.2013   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0445   -0.0885    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.9025   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.7189    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -1.6472   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.7337    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    0.1849    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.7274   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.3002    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    1.2138   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1315   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.4090    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    0.9689    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.6418   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -1.9713   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.4254    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.7540    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -2.2968   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.7172   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -2.0535    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -1.4429    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    1.0504   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -0.4734    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    1.2742    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    0.1919    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    2.2153   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    1.0351   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.2409   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443157

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
22 0.15
23 0.06
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006C31500000006

> <PUBCHEM_MMFF94_ENERGY>
10.9953

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17703793621513611635
11401426 45 15985103020214748248
11543360 7 14045734971843440976
12251169 10 16950285134813696499
12932764 1 14836401398417754543
13690532 89 7853580097422242672
14123238 8 18333452058031281323
14252887 29 12973595621917303360
14325111 11 18411982438557319799
14897335 6 18272931630819084182
14993402 34 15195284235311504689
15219456 202 18335417915812273839
15501527 16 18411420617816469441
15775835 57 18131070437427392783
177051 138 11314309459758987891
17834072 8 17988653986753874854
17834076 25 17918557929274412496
18186145 218 18342745074263906623
20211469 26 8358258138042558735
20279233 1 18187372025528635467
20432913 95 12973879304006226048
20645464 45 18040716974261614323
20645476 183 15554441899485591813
20645477 56 18335139791374134621
20645477 70 17917155996341822694
20711985 327 15357699699204671071
20871999 31 14476953489745767853
21119208 17 14405187265909262489
21501925 9 10737284666796864302
22485316 2 12823298991980420196
23402539 116 17749383810914591391
23402655 69 17132119000677125513
42 15 16298383548101502872
449060 50 18408606967560620421
81539 233 18412827980374309806

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.17
1.25
0.84
1.23
0.25
0.06
-2.91
-1.3
0.26
0.21
-0.45
-0.11
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.296

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$