61997
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.3116    0.2715    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -1.8666    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    0.9241    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.4660   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.2288    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    1.3305    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.8114   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    0.9073    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -1.2346   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.3753   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.2993   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.6658    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.0408    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    1.0296   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -0.0865   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    1.4311   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.6669    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.7484    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.9430   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.3318    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -1.5101   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    1.5766    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -2.2314   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888   -0.7044   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.3564    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851    1.9573   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    1.2943    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    0.4062   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.6226   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    0.8063   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -0.7378   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  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  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  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
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61997

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
103
26
24
125
4
21
146
29
88
132
37
159
43
155
65
93
67
59
39
137
12
118
82
134
115
161
64
121
74
42
105
112
119
164
22
145
53
130
77
113
63
15
40
25
34
84
8
28
11
76
60
6
99
148
62
5
153
73
36
78
124
89
144
69
158
54
71
30
58
167
100
7
147
87
111
107
81
86
131
129
19
85
123
97
47
108
104
149
52
80
35
117
166
50
156
101
68
20
102
91
128
38
17
16
162
154
95
10
66
56
109
138
41
18
45
126
168
2
136
106
46
139
79
55
140
122
127
98
75
23
49
61
133
141
51
32
90
3
33
120
48
157
116
152
72
165
92
143
14
163
135
160
31
44
142
94
96
83
57
151
27
150
114
13
9
110
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 -0.28
12 0.71
13 -0.14
14 0.14
15 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 11 14 15 hydrophobe
6 4 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F22D0000001A

>  <PUBCHEM_MMFF94_ENERGY>
37.8381

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261392290824284649
10354089 29 12540699214906016068
10912923 1 16702026378529241730
11401426 45 18131631183956998633
11471102 20 18343586248510222928
12236239 1 17132113541488667301
12500047 106 18335983172189740682
12815109 37 17561081397447989717
13167823 11 17418091022625870727
13675066 3 17822580498333977960
14123238 8 9007056868064426768
14251718 22 15410890795012736344
14251752 14 16805600327217290314
14573314 32 18186519865082653412
15242439 84 18408608058661687586
15375358 24 18410858776122742610
17834072 33 17418089944668239308
17834072 8 18333735697597760054
18186145 218 18040151842169290761
18222031 100 14189575238952085736
19489759 90 14620797072595064521
200 152 17632577154013357145
20279233 1 18410581694860568034
20645477 56 17894911845477465957
20645477 70 18343588417215935302
22224240 67 17703779329102472178
22485316 2 18334859437347140410
22646028 1 16917068862557724724
23402539 116 18344143683546528517
23402655 69 18201720652028285212
23536379 177 17989487399198033249
23559900 14 18410013265003578888
26918003 58 18413109472425004762
2871803 45 18409735019810632570
29717793 49 17060346193172856516
300161 21 17775560944455497840
351380 180 18272651246632087385
4214541 1 18335424599087250475
542803 24 17917715694972897265
633830 44 17095807727964516402
9971528 1 18411136944133183252

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
13.13
1.31
0.99
4.14
0.15
-0.25
-1.72
-2.16
-0.62
0.12
1.07
0.18
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.962

>  <PUBCHEM_SHAPE_VOLUME>
173.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
