5281929
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    0.1424    2.5212   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -1.0243   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -2.1876    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.5618    1.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0971    0.6082   -0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3432    1.9654    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    2.9172    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    2.0719   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.2222    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    0.2226   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -1.2025   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -1.1457    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -1.7857   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.0868   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -2.2450   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -0.4129    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.1779    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.0211   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.2068    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    2.0453    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    3.1914    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    3.8094    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.2275    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.9617    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.3528   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    0.8968    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -1.8139    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.8228    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -0.3482   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -1.8266   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.3600    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    0.0629    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -1.1403    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -2.0093   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -2.9337   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -2.7006   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281929

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.66
13 -0.29
14 0.14
15 0.28
2 -0.43
27 0.15
28 0.15
3 -0.57
5 0.06
7 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0050988900000018

>  <PUBCHEM_MMFF94_ENERGY>
25.2154

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 18131357375792427379
11322862 65 17480031791080597382
12617007 42 18334301976224721503
13533116 47 18197777911665956315
14004458 79 17896877647439799308
14178342 30 17762043746568130635
14251739 40 17131819981012218687
14252887 29 18272931630798102266
16945 1 18052793000352639648
1813 80 18336275556430667407
201361 129 17981606275685714833
20339313 130 18334299803113544837
20511035 2 17471280125563998866
20559304 39 18128538361112168681
20645476 183 17328313446208501886
20645477 70 18196361748904671927
20871998 22 18342171150784997554
21524375 3 16307387745486029189
21665056 4 17045147390396652534
2255824 54 18117277162799096415
23419403 2 17839981309463288432
23557571 272 18338232661943789290
2748010 2 18196347295679726924
576247 118 18342451513322909214
6443956 14 18202008698674535871
7364860 26 18197779014606874853
81228 2 18193844742917110618

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.88
3.14
1.47
7.92
1.04
0.22
-4.78
-0.52
-2.19
0.56
-0.79
0.39
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.694

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
