103649
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.6606    2.1777    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.4634   -0.6297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2426    0.4998    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.6967   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.8599    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -2.0332   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.9960    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -0.8708    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.3910    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.7623   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    0.3160    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    0.2944   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.2182    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.3337   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.3518   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.1868   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.9444    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.5689    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -0.7080   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -2.8040    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -2.3323   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -2.9552    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.7587    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -0.9395    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    1.2706    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.5698   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    2.3455   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.2828    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959    0.2148    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659    1.0799   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9741   -0.6973   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.3690   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -0.1896   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -0.1667   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  6  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103649

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
101
106
142
16
44
103
20
139
68
46
124
135
25
122
75
141
98
137
63
37
89
104
2
73
71
113
7
94
93
86
119
72
145
53
91
149
133
64
49
125
15
28
30
34
140
129
77
76
115
18
78
5
118
100
47
4
126
38
17
138
97
26
114
131
3
12
69
107
11
35
66
121
10
85
65
13
52
43
144
29
23
117
9
41
70
84
132
39
55
6
56
96
40
57
95
33
58
61
50
112
110
147
19
74
108
24
14
143
136
130
27
51
127
48
21
92
128
8
111
67
87
59
32
62
54
109
116
83
22
90
31
99
82
80
36
42
45
105
102
120
123
79
60
146
148
88
134

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
11 -0.29
12 -0.28
13 0.14
14 0.14
2 0.06
22 0.15
27 0.06
28 0.15
3 0.14
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 12 13 14 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000194E100000065

>  <PUBCHEM_MMFF94_ENERGY>
17.6472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18334018302641499715
11471102 20 18409172082494245286
11543360 7 16200156542198769696
12403259 415 17894351055824126981
12730499 353 18335714853014316939
13081056 2 18113620067087445461
13760787 5 18201998803396459143
13922767 16 18334576820030409330
14251717 144 18412265004044286454
14366163 111 16917351463032379201
14897335 6 18411419548390549338
15477762 27 18269840813550037750
17834072 32 18048039863605991092
17834072 33 18343582950101959719
18186145 218 17967819297505347891
18915474 69 17703782618081959639
200 152 18200875080568706107
20369508 70 18115304463019664106
20606313 2 18408326562268182126
20645477 56 17967819379225680091
20645477 70 18412269402038290511
21499 59 18339359768076916318
21639500 275 18411978074474830236
22096605 113 18411703192220100138
22485316 2 10663811967218989313
22892500 29 18334577923657624046
22943178 12 17968389995448247011
231179 274 17749105595380000576
23402655 69 18341050722787731405
23532345 1 18410860970608191073
23557571 272 17168149992809181471
23559900 14 17023192578130675595
2748010 2 18192172566515788194
3060560 45 18342464699279177350
341906 21 15574708071938397165
4047638 21 18261115179302257730
42 15 10231753384126761891
42630746 31 18412824685675165210
43658 37 18270398424821888168
474 4 18337394949478160128
5281201 14 18262521377607410749
633830 44 18337673014772680915
7364860 26 18341899558976440818
7471813 234 17916579835174038904
81539 233 18260548952557827722

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
9.65
1.89
0.98
10.65
0.02
-0.25
-2.7
-1
-3.06
0.05
0.69
-0.11
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.458

>  <PUBCHEM_SHAPE_VOLUME>
167.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
