5384141
 OpenBabel01122615033D

 52 52  0  0  1  0  0  0  0  0999 V2000
   -1.8967    0.7780   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0527   -0.1162   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.1856   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -1.5983   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    0.9054    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -2.4552   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    2.1886   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.4334   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    2.4662   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -2.8437    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -2.0521   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -2.3761   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    1.4327   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    1.5127   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.9991    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -3.8096    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.0132   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.4989    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.7297    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.8941    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.3235    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.0616   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.2670   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    2.8690    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    2.6223   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -2.0763   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.6556   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.9889   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    2.3479   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    3.4685   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -2.7826    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -3.9000    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.0569   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -2.4181   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -3.0986    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    1.6139    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.6048   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    2.5070   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    0.8779   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    1.6379    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -4.3930    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -4.3947   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -3.6962    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.1942   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    0.5942    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    0.0599    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.9682    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.7512    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    3.7047    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -1.7518    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -0.8817    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -0.0021    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  1  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5384141

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
44
96
114
52
47
57
137
60
32
87
104
130
131
33
123
38
71
91
40
111
101
78
117
56
85
140
125
124
48
76
37
58
93
135
136
1
12
126
63
119
134
18
31
142
73
133
138
46
81
99
120
105
5
106
132
28
14
90
100
15
54
36
122
66
129
68
59
45
30
86
80
110
17
34
115
24
64
16
102
49
65
127
42
113
69
43
2
103
116
6
29
74
20
4
95
50
8
13
39
108
109
97
89
62
55
41
77
82
75
70
98
67
84
141
27
25
94
139
118
21
128
53
107
22
121
9
61
26
88
112
11
79
51
83
72
92
7
19
23
10
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 0.14
11 -0.29
12 0.14
13 0.14
14 0.14
15 -0.28
16 0.14
17 -0.29
18 -0.3
19 0.14
20 0.14
28 0.15
3 0.14
33 0.15
4 0.14
44 0.15
45 0.15
46 0.15
5 -0.28
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005227CD00000003

>  <PUBCHEM_MMFF94_ENERGY>
28.1713

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17907308993572862588
10616163 171 18194123138476090540
10708813 3 18339929319616702009
1100329 8 18411138022164167038
12156800 1 16107075087810700238
12539773 59 17774709884122660359
12553582 1 18410570661242747524
12592029 89 18411422765943604697
12596599 1 17989213620238325446
12633257 1 18410003308947711238
13122387 1 18410289198950348558
13140716 1 18338228366686213234
14081887 123 17263835279557736048
14178342 30 18051122893724828840
14251705 54 18047476612735093000
14251745 187 18052254287332316080
14251757 5 18194701284662830070
14765038 42 18270982222910964072
17093844 170 17690834992359712608
18219364 16 18261101942276491623
19930381 70 18120932807207304015
20621476 7 18195249910235030729
20645477 70 18260547796969558301
20905425 154 17908706481378579094
2334 1 18121492728902644798
23558518 356 17903923601218189621
3014063 31 17834676371996749271
3797600 57 17316520298863158646
44154327 71 18338802195485989614
5048184 11 18339085981092133212
539174 4 17196025738750410121
6438718 38 18059851805068650534
7064713 232 18272078358235061400
7832392 63 18411984671845498238

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
6.54
4.51
1.33
0.86
2.13
0.55
-1.43
1.11
-0.41
-0.18
0.24
-0.28
-0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
799.996

>  <PUBCHEM_SHAPE_VOLUME>
246.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$