46903082
  -OEChem-05052413283D

 67 71  0     1  0  0  0  0  0999 V2000
   -1.7105    2.4325    1.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.6417    2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.8398    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    1.7003   -2.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -4.0210   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -0.0959   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    2.2491    0.1111 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3801    1.7207   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -2.6269   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -1.3037    0.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -2.5205    0.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    2.9935   -0.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3024    1.6373    1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    2.2515    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    2.0881   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.9064   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    3.5382   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.7526   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.7546   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -0.6564   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.3599   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.0087    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.4845   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.2192   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -0.1320    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.4733   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -3.8443   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.3270   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -3.7635   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    1.3383   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -0.8262    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    1.1962   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -0.9684    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -3.4743    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054    0.0428   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -3.5592    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -3.8946   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689   -1.3004    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    3.8722   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.5664    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.7707    3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    2.0403    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    3.3414    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    0.7096   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.1217    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    2.7438   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    4.1059   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    4.2061   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461    1.0135   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    0.8075   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.9298   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -0.4727    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -1.3654   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.6807   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.6988    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -4.6578    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -4.0661   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    2.2664   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -1.6525    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    1.9897   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -1.8922    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -3.2312    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -3.3962    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -4.0697   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955   -1.3929    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0731   -2.1786   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4613   -1.2409    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 29  1  0  0  0  0
  5 37  1  0  0  0  0
  6 35  1  0  0  0  0
  6 38  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  2  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 35  2  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 36 37  2  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903082

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
159
40
145
73
129
127
81
153
13
111
43
116
121
94
108
41
37
2
123
85
86
156
166
152
72
82
136
83
135
93
76
164
144
50
103
11
155
92
67
70
137
48
117
32
132
101
163
21
125
62
139
27
15
134
61
49
107
109
44
54
79
114
52
12
133
146
8
53
147
97
51
131
88
63
33
60
126
47
39
56
55
87
91
119
158
58
142
20
128
4
140
112
9
42
74
65
29
138
95
157
150
96
23
160
151
162
113
105
57
35
89
10
110
5
22
18
124
64
84
6
68
66
17
99
102
154
90
25
77
14
78
130
19
46
104
161
38
167
16
24
120
75
69
45
34
106
143
7
28
141
122
26
115
148
36
71
118
98
59
149
3
30
100
165
31
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.33
10 -0.23
11 -0.42
12 0.42
13 0.11
14 0.3
15 0.57
16 0.5
18 0.48
19 -0.14
2 -0.65
20 0.05
21 -0.15
22 -0.15
23 -0.3
24 -0.15
25 -0.15
27 0.44
29 -0.04
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
36 -0.15
37 -0.01
38 0.28
4 -0.57
5 -0.28
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.85
8 -0.66
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 5 29 34 36 37 rings
5 9 10 11 20 23 rings
6 19 21 22 24 25 26 rings
6 28 30 31 32 33 35 rings
7 1 7 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CBAF2A00000001

> <PUBCHEM_MMFF94_ENERGY>
93.3687

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17845075282336834401
100830 39 18408038507649584990
10462385 53 16415483749217293638
10670039 82 18409722993559929603
10815517 723 18260265270062996446
10864689 126 18339348708779540697
11135926 11 18337107865854091509
11434127 23 18059292054781676636
12104220 1 18343582915420883800
12522641 33 18044078070440884989
12788726 201 18411696616947397834
13111901 25 18189042137196304018
13383665 225 17969794171778982116
13631057 29 18412539929538547681
13761468 95 18187069651178013079
14068700 675 18340487884329535728
14279260 333 18201717324051591054
14725015 67 18196654219335380559
14856354 85 18060142041567895165
15021287 119 17240485831702510718
15183329 4 18041830822796790166
15264996 142 17968675881408832634
15276724 80 18192995035741564164
15297060 5 18201442458929101707
15328829 1 17821720668189728426
15439362 3 17685764727822517325
15461852 350 18259709982906322020
15890870 6 18408317792583942999
16112460 7 18337108965461191082
19311894 1 18046906258137721666
19611394 137 17989487459501857160
19958102 18 18410857620818881382
21796203 349 17826831245364441769
354706 35 18046602561705915341
5085150 59 18343295964551027962
56638632 33 18125161795442945953
70634741 139 18337673130789824892
7226269 152 18272091633915851243

> <PUBCHEM_SHAPE_MULTIPOLES>
731.62
18.26
5.32
1.69
47.66
4.52
-0.38
2.21
-0.31
-7.78
0.23
-1.79
-1.5
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1567.601

> <PUBCHEM_SHAPE_VOLUME>
406.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$