101315
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.1967   -1.7634    0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.6873   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.8224    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.1984    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    0.7192    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -1.2936    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    1.3489   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.9160   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    1.1570   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.5023    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -1.6591   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.2339    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -0.2061    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.8864   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    0.9679    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.0604   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    2.1010   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    1.8793    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    0.3445    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.3396    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.7214   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.2287    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -0.3259    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.7997    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.4720   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.8952   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.4186   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -1.4410   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -2.9862   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    0.0938   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    1.6186   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    1.6191   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -1.5060    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.3865    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -1.0830    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.8930   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.9999    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    2.9445   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    3.0156   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101315

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
35
147
127
56
5
136
30
12
140
11
53
139
23
58
8
132
121
75
128
65
10
146
152
2
129
52
22
134
26
13
100
7
9
114
49
73
21
4
36
98
92
145
115
54
64
95
74
96
153
109
116
57
137
15
51
29
76
25
105
45
6
91
151
39
32
20
16
72
124
40
107
143
38
97
60
42
28
106
70
46
66
19
3
112
63
59
94
131
48
71
101
27
17
138
82
69
119
37
142
83
93
33
99
141
55
47
135
79
122
43
62
85
18
44
88
161
14
89
103
34
50
149
144
102
78
133
80
126
111
155
104
157
87
130
67
162
150
24
77
108
68
117
123
154
113
84
61
158
90
125
118
31
86
120
148
159
160
81
156
41

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.2
11 0.66
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00018BC300000023

>  <PUBCHEM_MMFF94_ENERGY>
25.0442

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272929427426826608
10591671 39 18336266842237449119
10670039 82 18408042914370790772
10681291 71 18341895190493411008
10730089 173 18408609180086398012
10759866 29 18261108539710060432
11552529 35 17169835719986154970
12363563 72 8141801737409929914
12390115 104 18272099270773697377
12596602 18 16805323309799597913
12633257 1 15285648736991854276
14251751 18 10519985941874005140
14251752 14 18411423908826593380
14251764 30 12462703232008747821
14251764 75 18268999691465938401
14341114 328 17385722512954083880
15183329 4 17632591426875464582
15880784 105 15285348544436839752
17834072 32 18410854399662071672
17834072 8 17703798033288984980
18785283 64 18116989988638771786
193927 3 8142084307545226816
20567600 70 9511451213668863484
20621476 66 18410294744491891784
21756936 100 18261671601538606338
21864079 5 18265887146099032016
23227448 37 18341325686578249023
23253445 4 14779266427631097622
23403322 49 9511455641479504113
23557571 272 18129951203125528087
23559900 14 18055627313817657435
2838139 119 18271793606135071440
38570 142 16806754926449079164
4028521 119 18059855082065062354
4921388 177 15123213494747949437
56616090 163 18342464742091517942
59682541 52 16773801333934124340
7808743 9 18335422417417872264

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.78
2.4
1.14
10.02
0.23
0.08
-9.14
0.87
-0.93
0.49
1.21
-0.02
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.004

>  <PUBCHEM_SHAPE_VOLUME>
201.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
