52892807
  -OEChem-04252402003D

 51 54  0     0  0  0  0  0  0999 V2000
   -3.4209    1.6079   -1.1000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.8746    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -1.3308    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.0867   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.8570   -2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.9886    1.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.5294   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -0.4114   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.8099   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.9282    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.7503    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    0.2126   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.9186    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.8585   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -0.8209    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.5471    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.1969   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    0.3200   -1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    2.7831   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    2.2699    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103   -0.8259    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -3.1626    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -2.0700    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    4.0667   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.0718    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -3.2385    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    4.8395   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    4.3506    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9528    2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.5651   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -0.4691    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    0.3448   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -2.7030   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.8788   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.4047    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.6168   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    0.8164   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    0.0692    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -4.0773    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8253   -2.1292    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    4.4549   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    2.6993    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -4.2071    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    5.8358   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    4.9659    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -1.2398    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -2.8387    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393   -2.2990    3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.0151   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906    1.6136   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    0.5639   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  2  0  0  0  0
 12 18  2  0  0  0  0
 12 36  1  0  0  0  0
 13 22  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52892807

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
10 -0.15
11 0.05
12 -0.15
13 0.08
14 0.66
15 0.08
16 0.33
17 0.08
18 -0.15
19 0.04
2 -0.23
20 0.23
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.36
30 0.28
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 0.14
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 16 19 20 rings
6 11 13 21 22 23 26 rings
6 19 20 24 25 27 28 rings
6 8 10 12 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0327148700000003

> <PUBCHEM_MMFF94_ENERGY>
99.4533

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18040984185889097739
100830 39 18411986824220004852
10439779 11 16032668618897688601
10622 236 17895460432939327242
10670039 82 18342470205632361974
11059845 2 17760347917760258970
11421498 54 18333726918816944242
11595378 159 18410566280607986746
12107183 9 17611173872058241954
12156800 1 15334394464007112841
12166972 35 17968381267810652357
12596602 18 18186519908639136890
12788726 201 18334859411250458298
13560911 43 18187084000906367288
14279260 333 14547914806587898246
15419008 47 17775009007489398584
15484559 13 14456953789474298534
17627616 140 17974302215906589884
17818456 19 18119802522239105282
18336668 15 18187653556461312317
20511986 3 17750508495346143984
20775530 9 18338794636544229385
21033648 29 17203609293859970035
21033650 10 18118994450102109662
21796203 349 17905366087986610347
22956985 138 17253163428373158691
23366157 5 17687742058056573391
23559900 14 18123467448314037385
24771293 8 18129956572989773641
25019877 29 16343435011006466855
3117164 225 17904470806491722562
3886686 26 17615958916128625243
4366758 6 17469291778770684005
469060 322 18269573722465826515
508706 21 18127134078346683764
550186 7 18201441329210050670
9849439 229 17834964061654597700
9981440 41 17832138321593175721

> <PUBCHEM_SHAPE_MULTIPOLES>
592.78
14.02
5.26
1.69
20.62
6.81
0.52
-8.72
-0.16
-7.52
0.93
2.21
-0.33
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1283.386

> <PUBCHEM_SHAPE_VOLUME>
326.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$