74112
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0222    1.4630   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.0274    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.0605   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.4300   -0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.8898   -1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.2142    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.6789    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.3476    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.3547    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.4584    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -0.9047   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.3573    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.5314    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.2706   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    1.1181   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    0.5069   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.2615    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.5130    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.3990    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3826    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.4128   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -3.3574   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -3.3527   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -4.0803    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    0.1112   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.7071   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    1.6085   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    1.4733   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.4151   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.3147   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74112

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
14 0.28
15 0.28
16 0.28
2 -0.43
21 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 0.34
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001218000000052

>  <PUBCHEM_MMFF94_ENERGY>
37.9966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17200251235098310894
10130415 120 10735880560330578299
11769659 78 14476958965148718252
12119455 92 18115285813917729944
12138202 97 17916013736946155948
12423570 1 12180979825377359738
12491281 212 15285649776015386493
13380536 243 18408328804067258380
13538477 17 18042969959528256994
13839132 238 17459750320275822629
14181834 199 18051113818469248062
14993402 34 18335712683749766620
15219456 202 18116148879306477161
15309172 13 18410854373659808657
15775835 57 18200013097506371305
15852999 172 18202559605592094782
16945 1 17561083587786319680
18186145 218 18059860562353907792
20645476 183 18261120720126788430
20711983 171 17095243609426744597
21501502 16 17908982106631139265
23402539 116 17274814740869495992
23557571 272 17676784067518318033
2748010 2 18338813246453075579
3060560 45 18268970073323394533
3250762 1 17760927338074937745
4175511 71 8358250492821716143
633830 44 17917720084266235889
81228 2 17908421707619448427

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.19
5.23
2.02
1.57
0.19
2.63
-0.29
-2.6
-0.91
0.13
-0.27
-0.18
-0.35
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.93

>  <PUBCHEM_SHAPE_VOLUME>
170

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
