23723368
  -OEChem-04262402123D

 64 66  0     0  0  0  0  0  0999 V2000
   -1.7298    1.7555    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -1.5543    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    2.1967   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    2.2374   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -2.9698    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.1425   -0.9469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -0.0054    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.4218   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.2337    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.1823   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.3638    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.8678    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    1.4485    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.3924   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.7333   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    0.0040   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    3.0905    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.9476   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -1.3092   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531   -1.1520   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -1.6855    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464    0.5712    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    3.2721    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511   -0.7454    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -0.4370   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541   -1.4629    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320    2.5530   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542   -0.0268   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8644   -1.0529    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643   -0.3349   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -3.8796    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.1097   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.5159   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -1.3119    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    0.1836    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    1.2676   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -0.2334   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    1.4596    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.1045    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.6356    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.9266    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.4813   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.0077   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -1.0880   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.3150   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    3.2598    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    3.8027    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   -2.0111   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    1.2983    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    4.2843    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    2.5536    3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    3.0873    3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -1.0326    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -0.2020   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -2.0216    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    3.6012   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.9312   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    2.4198   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3896    0.5264   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6511   -1.2929    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.0171   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -4.8518    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -3.5845    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -4.0180   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723368

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 0.27
11 0.27
13 0.66
14 0.41
15 0.28
16 -0.14
17 0.28
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.28
4 -0.36
48 0.15
49 0.15
5 -0.36
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 16 18 19 21 22 24 rings
6 20 25 26 28 29 30 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0169FD6800000002

> <PUBCHEM_MMFF94_ENERGY>
104.7899

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17342117905047662191
12107183 9 17835243346945943906
12516196 113 17917996113872826367
12788726 201 18130796671679504282
13533116 47 18407758145085442410
13914758 101 17313098627525677021
14028597 1 18410860915559853723
14118638 360 18342177739902938248
14294032 229 16917350324676394645
15183329 4 14273451487898422071
19377110 9 18272940401210569330
19841028 212 17749662988153021090
20157964 124 18187082884436000854
22224240 67 15985103028810269815
3009799 131 18335984255127939861
3633792 109 18041553651155036451
397830 11 12822716315479858599
4073 2 17386573599046455547
4093350 32 17967529116909444500
504579 68 18335150812508123644
5104073 3 18200870653006102634
5219985 9 17988638619356017545
58083652 198 17988921224125483257
5969126 39 17775003475629880969
6441014 3 17108175816681954650
6523845 18 15841561760593433212
77296 10 18114739330911113517
9555976 147 17557703560457502914

> <PUBCHEM_SHAPE_MULTIPOLES>
603.64
21.86
3.13
1.83
18.12
0.62
-0.31
-8.47
1.24
-3.06
-1.99
0.24
1.37
-3.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.334

> <PUBCHEM_SHAPE_VOLUME>
340.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$