132317327
  -OEChem-06192423293D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.0312    1.4364   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.8656    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.8706   -0.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -0.6664    0.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    1.7650   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    2.5419    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    2.5825   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.2560   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.6167    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.5718   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.3760    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -3.1230    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.2787    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.2695   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    0.4991   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.1747   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.0097    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    3.4287    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    3.4979   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0702    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -0.2853   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.0075    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.6630    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -3.2551    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -3.9392    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -3.1049    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.6064    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -1.3008   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830    0.0917   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    1.5341   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317327

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.14
11 0.48
12 0.26
13 0.62
14 -0.14
15 -0.3
16 0.1
17 0.1
18 0.1
19 0.1
2 0.31
20 0.1
21 0.15
27 0.37
28 0.15
29 0.15
3 -0.71
30 0.15
4 -0.73
5 -0.01
6 -0.2
7 -0.2
8 -0.09
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 3 acceptor
1 4 donor
5 2 3 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3008F00000001

> <PUBCHEM_MMFF94_ENERGY>
19.103

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16452856002857666688
116883 192 17116070288302963935
12400797 292 18273494589451883559
12730499 353 18334301989573775523
13294875 104 17749098972509100586
13380535 76 18268430324846421088
14250199 8 18412267220643037205
14614273 12 17549843512650008282
15852999 172 18197779019023213768
16945 1 18336558113707442811
18186145 218 18114177511172439629
20645477 70 18272366469484630253
20671657 53 18128258887115659183
21524375 3 18196368349889116744
21947302 44 18335983146440886400
220403 375 18051693540564904642
22096605 113 18340203089643720657
2255824 54 18413107230125275215
22959321 8 18188224159603005095
23598291 2 17916599639268500377
25 1 18268726046082082928
257057 1 17833262030575690154
2748010 2 18118142473944120971
3060560 45 18410852148782632783
5262128 65 17988097581671301045
7364860 26 18413102844810490281
7832392 63 18052542062878486969
81228 2 17472995995121661074
81539 233 18336539529378938068
84936 182 18273214226756171593

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
5.66
3.04
1.09
7.81
0.8
0.07
-2.53
-2.08
-2.89
0.4
-0.05
0.08
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.775

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
