42621273
  -OEChem-03232316303D

 74 78  0     1  0  0  0  0  0999 V2000
    0.6148    0.8532   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -5.4503   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.4083    0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    5.3183   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    1.4013   -2.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    2.3143   -2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.4591   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -0.4588    2.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.3158    2.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -2.5669   -0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2984   -2.1633    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5497   -0.7572    0.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6909    0.3666   -0.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0298   -1.4414   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.0578   -0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9910    1.8012    0.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8308   -3.7994   -0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7847   -2.3791   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.4118    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -3.5011   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    2.0245    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -2.8912    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.9002    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.9071   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    1.9302    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -5.0869   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    4.3072   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    3.1460    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.4551   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3891    4.3295   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -5.9086    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    1.4784   -1.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2800    1.1991   -1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8239   -0.0046    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7377    0.9833   -0.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0973   -0.0204    2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.8803    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -0.8148    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.4408   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -1.3753   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.7912   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -0.0693    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -3.9365   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.4799   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -2.6547   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.2079    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -0.3425   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -4.3697   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -3.1454   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -3.6255    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -2.0060    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -3.2743    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    0.8043    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    1.1089    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    2.6668   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    2.9463   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    1.9409    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    1.1089    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    2.8596    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    4.9981   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    4.6651    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    3.2510    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.4970   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -5.5844    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -5.8434   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -6.9580    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    2.4958   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    0.3389   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -1.0302    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    1.9465    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.5086   -3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.1008   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4522    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -0.4747    3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 26  2  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4 30  2  0  0  0  0
  5 32  1  0  0  0  0
  5 71  1  0  0  0  0
  6 33  1  0  0  0  0
  6 72  1  0  0  0  0
  7 35  1  0  0  0  0
  7 73  1  0  0  0  0
  8 36  1  0  0  0  0
  8 74  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  2  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 32  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42621273

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
15 0.28
16 0.14
17 0.06
2 -0.57
21 -0.28
23 0.14
26 0.45
27 0.06
28 -0.14
29 0.56
3 -0.56
30 0.49
31 0.06
32 0.28
33 0.28
34 0.34
35 0.28
36 0.66
4 -0.57
5 -0.68
6 -0.68
62 0.15
7 -0.68
71 0.4
72 0.4
73 0.4
74 0.5
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 36 anion
5 10 11 17 18 20 rings
6 10 11 12 13 14 15 rings
6 12 13 16 19 21 23 rings
6 16 21 24 27 28 30 rings
6 3 29 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
15

> <PUBCHEM_CONFORMER_ID>
028A595900000002

> <PUBCHEM_MMFF94_ENERGY>
115.3907

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18269254906811641139
10930396 42 17838574029074070009
1100329 8 17979645855523424331
11049842 53 18120117012602767598
12160290 23 18059023885729381167
12422481 6 17826791443322150344
12553582 1 18052259797306144270
12788726 201 18263084477657970290
13009979 54 18117263969044912642
13140716 1 17839472420447759635
13540713 4 17612329455017284689
13757389 114 18267889326407683037
13911987 19 18335417998318713557
14294032 229 18341621382793563609
14856354 85 16733570259724950224
15200665 1 18411429422425885179
15230672 131 18266745672072065294
15297060 5 18198641938040947792
15439362 3 17616254684814343501
16728300 4 18040427785655996963
17818456 19 18335982047340572358
19319366 153 16813802932762933429
20101258 96 17690301703455705699
20511986 3 17967247624416157724
20600515 1 17910656984978178547
21033648 29 18199738164319338656
21304303 282 18127100066548081255
23559900 14 17543358151046755137
23598288 3 18116729579948464602
255183 313 18128838459257031123
3493558 16 16258677692215489657
4017518 198 18125717886407611494
4394409 98 18263343881251551445
469060 322 18195273180985000211
5171179 24 16823046020006082421
5265222 85 18339094692172007230
57124632 79 18052538764221790625
581034 39 18411975841397993138
613672 6 17694770118864436286
6700243 42 17336234723096012558
70251023 43 17114678860443544034
9981440 41 18337398119580496657

> <PUBCHEM_SHAPE_MULTIPOLES>
688.04
9.44
7.64
2.01
11.82
8.23
-0.28
-9.79
-1.61
-8.83
1.85
2.57
-0.38
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1477.203

> <PUBCHEM_SHAPE_VOLUME>
373.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$