109464
 OpenBabel05082101313D

 50 50  0  0  0  0  0  0  0  0999 V2000
    0.9799   -0.2648    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.6893    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -3.3710   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.7583    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.9289    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.1985    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    0.2558    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -1.6236    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    2.2078   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -0.1823    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -4.3559    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -3.6842   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    1.9256   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    4.2286   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.0748    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.9489    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.8987   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -0.8498    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    0.9979   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    0.1236   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -3.4932   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    2.6806    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -1.7165    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.2355   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.2488    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    2.8218    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.0890   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.7975   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -2.2556    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    3.2332   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    1.6399   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.4323    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.2186    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -4.3886    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -4.1041    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -5.3698    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -3.6988   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -4.6698   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -2.9472   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    2.0437   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    0.8654   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    2.2358   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    4.3709   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    4.6245   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.8325    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -1.7102    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    1.6116   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -1.5300    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    1.7565   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    0.2012   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  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
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109464

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
7 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 11 12 hydrophobe
3 4 13 14 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0001AB9800000051

>  <PUBCHEM_MMFF94_ENERGY>
53.6086

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

>  <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18124601877251190887
12553582 1 17977680705294094123
12592029 89 18339644554605489056
12730499 353 18337398257003482673
12788726 201 17253150822295634763
12839892 36 18121768697715639971
13533116 47 18343862217607853267
13540713 4 18113618985225120273
138480 1 18337953364214810986
13955234 65 18411420622132237387
14508225 48 17979349764118617990
15502722 9 18410292531744620017
17539 30 17403454075129720294
1813 80 17915182308276325871
18915476 22 18337402624821731707
20028762 73 17693383643455204031
20645477 70 18409443683388686723
20671657 53 18195808475153560363
20693207 138 18041279860049021943
21033648 29 17981319311467195177
22182313 1 17822584888555543123
23559900 14 18337100164513610179
266924 87 18409735045059034972
3057174 1 18196661906840875332
3091708 16 9399855189759231378
314173 41 18267586797454327275
3298306 158 18337677528524787830
3421961 26 18411133593768262771
38695281 34 18267864063568062650
532947 4 18410860966793323414
59682541 52 18267564872299825189
59755656 215 18334859458584639085
6025842 7 18411695517424901903
633830 44 17843429467938158040
6669772 16 18199759209922268140
7364860 26 18411418418729559632
77188 2 18194680354917099290
81228 2 17549265826563353482
81539 233 18335982089952836480
9709674 26 18334011709946081443
9841814 1 18188485757640284770

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.86
5.49
1.07
12.47
2.56
-0.21
-1.06
-1.69
-11.67
-0.43
0.04
0.46
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
783.727

>  <PUBCHEM_SHAPE_VOLUME>
240.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
