5283366
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
    4.9397   -2.2802    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.6191    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    1.2556    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.5137    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.4218   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -0.7757    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    2.0743   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -0.5819    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.8405   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.8801   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.4719   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -1.6432   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    0.1845   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -1.0209   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -1.1994    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    1.9083    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    2.5104    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.3889    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.9673    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    0.8858    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.2874    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.3065    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    2.6865   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -1.2200    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -1.5042    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.9067    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    2.9310   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.1149   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247   -0.1253    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.0174   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -0.0361   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -2.6132   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -2.3104   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    1.2849   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -0.4009   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -0.9343   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991   -1.2447   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459   -2.5826   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.0222   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.8780   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.3056    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283366

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.14
13 -0.29
14 -0.14
15 0.5
39 0.15
40 0.15
41 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E260000001C

>  <PUBCHEM_MMFF94_ENERGY>
3.1955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18189350003812748041
10447042 23 18333733537529747830
11159736 12 18410858762968574920
12410352 35 18410299103039444482
12523318 42 17489585636999118491
13083527 12 17774436204327462521
13887833 79 16153426172847543455
14251740 79 17313935304403366309
14251752 14 18409446973929513653
14848178 5 18409725170796793970
19032999 76 18059846290346394831
20621476 51 18339641118674077334
20621476 78 18261381239568029139
20621476 91 16486679368571863143
20626108 58 18202006563753893265
20645477 70 16805902757139010688
21401589 2 13469816231881844254
21728266 224 18343861095930409227
23253445 4 13686305707740738359
235170 7 15431750785243684128
251288 83 17846503659979346224
312425 83 15720248333983701439
32948 21 13262394471218425616
339767 52 18202558475947358295
38570 142 9871470984472678090
46194498 28 15214450999342700711
49207404 50 15554452868626161400
56616090 89 17418095459933638321
59682541 52 18041548265519489351
76465 3 18410855464455063460
85463 6 18412269402159375888

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
11.71
2.58
1.99
0.63
0.32
0.01
-10.92
0.2
-0.41
0.11
-0.17
-0.38
-3.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.624

>  <PUBCHEM_SHAPE_VOLUME>
192.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
