131751475
  -OEChem-09042105333D

 70 72  0     1  0  0  0  0  0999 V2000
    2.1962   -2.9374    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.4044    1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -3.0614   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.4370   -1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.4184    1.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    0.0478    2.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -2.5922   -3.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    0.5681    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    2.8929   -1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.9534    1.0523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1039   -2.5155    0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5299   -2.3150    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.7636    1.9747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0384   -1.5145    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -2.6531   -0.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3782   -0.5786    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -1.6646    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4384    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.9847    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.7012    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.5524   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.9867    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.1908   -3.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    2.0836    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.4645   -2.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    1.0837    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.4262    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.9390   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    2.5696    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.3943   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    1.8526   -3.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    3.1173   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    4.6204   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    2.3705   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -3.4803    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.9206   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.6258    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -0.9594    2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -3.4545   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    0.2547    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.6600   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -1.2998    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.2615    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    2.0514    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    2.8174    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.3151   -4.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    0.4402   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    2.0229    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.5866   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    3.5339   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    4.2575    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    3.5220    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.9386   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.0417   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.0373    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    3.0551    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    2.7853    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.3692   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.0967   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.5663   -4.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.3447   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    2.4905   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    1.7938   -4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    5.1730   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    4.9968   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    4.8597    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    2.4542    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    2.7716   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    1.3092   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    3.3514   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 26  2  0  0  0  0
  9 32  1  0  0  0  0
  9 70  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751475

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.3
10 -0.04
11 0.23
12 -0.05
13 0.51
14 -0.14
15 0.56
16 -0.29
17 -0.14
18 -0.07
19 0.42
2 -0.43
20 0.66
21 0.66
22 0.06
23 0.06
26 0.66
29 0.06
3 -0.36
32 0.28
36 0.1
37 0.1
4 -0.43
40 0.15
41 0.15
5 -0.43
6 -0.57
7 -0.57
70 0.4
8 -0.57
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 3 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 donor
3 24 27 28 hydrophobe
3 25 30 31 hydrophobe
3 32 33 34 hydrophobe
5 10 11 13 14 16 rings
6 3 11 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
07DA5E3300000002

> <PUBCHEM_MMFF94_ENERGY>
60.1151

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18193269926021791769
10985338 1 9574997316429284273
10985338 15 17915206554320980961
11513181 2 18268422451944469023
11578080 2 17772781413694765724
11763715 3 17757277354655575698
12156800 1 18188229657456998172
12422481 6 16877938339427290252
13383661 66 12964554466567095245
13383668 90 17912945047796888684
133893 2 16126965171542220407
13642711 20 16628870337994348220
144659 39 17917990581949680784
15876981 60 17974286826367763469
16067690 210 17686088345055532612
17921350 177 18202283559469954828
21857420 4 16537640263371946644
21860390 5 17479720637869432081
238 59 15913335666970999806
3493558 16 18040438789082315960
35225 105 18265871700911566549
46939830 39 17393618978237406654
539174 4 15937839503472104215
550186 7 18196106640663632604
5895379 119 17610084281815039919

> <PUBCHEM_SHAPE_MULTIPOLES>
646.88
8.49
4.82
3.57
5.24
3.09
-3.76
8.22
3.98
-2.53
-0.36
1.84
-0.88
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.837

> <PUBCHEM_SHAPE_VOLUME>
371.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$