53230316
 OpenBabel05082101323D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0239    0.8455   -1.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.1064    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    2.3440    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.2412   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.8971    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.0673    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.0346   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.2336    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -2.0893    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.1541   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.1901   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    0.2133    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.1304   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.0393    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -1.8340   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.2354    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.5419    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    2.9855    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -1.7166    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -2.3611    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -2.9970   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    1.0598    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -1.6694   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -1.4809    1.3796 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53230316

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
107
24
40
81
85
109
5
99
108
13
93
42
70
7
111
38
98
35
97
73
112
41
55
28
18
31
16
102
90
60
54
83
100
69
46
72
36
33
47
106
68
29
25
84
44
34
12
39
91
51
65
27
30
49
37
9
88
92
101
43
45
105
103
53
115
96
78
57
1
75
26
87
86
48
76
11
23
20
89
74
56
14
114
113
104
2
32
15
59
95
10
71
3
50
21
79
62
110
80
6
63
22
8
66
61
17
19
77
94
82
52
64
67
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.2
10 0.18
11 -0.09
12 0.8
13 -0.15
14 -0.01
15 -0.01
16 0.15
2 -0.28
23 0.15
24 0.15
25 0.15
3 -0.28
4 -0.57
5 0.05
6 -0.04
7 -0.04
8 -0.15
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 2 5 6 7 8 rings
5 3 11 13 14 15 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>
032C3AEC00000018

>  <PUBCHEM_MMFF94_ENERGY>
14.9607

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18260270758714695631
11471102 22 18343012311761511104
12006461 19 18261114045505043314
12202030 40 18041828528930072828
12251169 10 18060422438617973341
12382932 28 18272094945635901087
12500047 106 17972309616730245301
12633257 1 18059867125227271939
12696612 119 18131632300659318028
13296908 3 18113333137312299925
13618510 140 9583519810801307659
13693222 15 18341609338913357685
13764800 53 12679178357991405079
15375462 189 18340215183886439408
15501101 241 18335982060040955468
15653759 3 18410853222640182680
17357990 137 15554445249343771888
17804303 29 18339088085673262847
17841504 4 18341887485549136616
20291156 8 18186243926408659131
20361792 2 16950568782980536389
20645477 70 17314231249277935751
20671657 53 16370719361478294100
20681677 274 18411131459237971634
21524375 3 11311786042161454581
21713013 43 14562829771337915371
231179 274 12463577244477665426
23402539 116 15936977302363489038
23402655 69 11025789907823119899
23559900 14 18335130990670010892
25 1 8862671230287893732
251288 83 18129946822290222879
31174 14 18271240624758578632
3286 77 18410854365017191362
3797600 57 16699495457249003267
449060 23 17967251983490620362
568465 68 17702933739397296418
5902787 121 18264482893730244042
81228 2 17677036963508867861

>  <PUBCHEM_SHAPE_MULTIPOLES>
294.93
6.83
2.25
1.16
0.71
0.35
0.28
-4.18
-2.31
-0.67
-0.36
-0.02
0.23
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.569

>  <PUBCHEM_SHAPE_VOLUME>
170.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
