9571072
  -OEChem-04232402353D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.2457    0.4310   -2.2128 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.8845    0.9192 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.2705    2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -0.8204   -1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    0.2917    2.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.4334    2.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.1223    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    2.8137   -1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.8634    0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.4425   -0.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.4872   -1.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.1515   -0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893   -3.2944   -0.5099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.6038   -0.8567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1959    2.0425   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8486    1.3757    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.0260    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -0.5095   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.1878   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -1.4350   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.4896    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.5502    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.8481   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.5579   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547   -1.6501   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.3064    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.3964   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.4243   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    3.1313   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    0.5538   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.0911   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    0.9234   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.3744   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536   -1.6852    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.0160    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -1.1231   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122   -1.8486   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -2.5905   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -1.0435    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    3.1415   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -3.0473   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -4.2477   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9571072

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
10
105
85
9
73
36
102
89
110
19
100
13
47
96
37
66
41
98
76
101
56
53
83
93
94
42
97
106
50
86
8
61
32
27
57
82
46
62
91
103
108
49
48
52
21
99
70
14
54
43
104
81
87
92
72
7
6
28
77
68
33
18
59
20
26
4
65
15
74
35
90
25
29
64
84
107
3
45
67
34
2
31
80
22
5
51
60
16
30
88
40
79
12
23
55
44
24
109
71
17
58
75
39
11
95
63
38
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.45
10 -0.65
11 -0.51
12 -0.57
13 -0.88
14 0.44
15 0.28
16 0.58
17 0.12
18 -0.28
19 0.37
2 -0.08
20 0.42
21 0.71
22 0.63
23 0.54
24 0.14
25 0.28
26 -0.11
27 0.46
3 -0.57
32 0.37
35 0.5
39 0.15
4 -0.56
40 0.4
41 0.4
42 0.4
5 -0.65
6 -0.57
7 -0.57
8 -0.34
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 acceptor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 anion
3 12 13 27 cation
3 5 6 21 anion
4 9 14 15 16 rings
5 2 12 24 26 27 rings
6 1 9 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
00920B0000000001

> <PUBCHEM_MMFF94_ENERGY>
65.9972

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.363

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15195015920098739110
10498660 4 14996286907355807324
10928967 22 18201154356733905430
11135926 11 18263096564313399076
12596602 18 17131833183546507706
12633257 1 17774735185447972586
13533116 47 18342733065857009375
13911987 19 17827375568050709292
14790565 3 15793387732496127165
15475509 35 17770491243102544479
15475509 8 17603857872400980381
15537594 2 18271259261101477012
17349148 13 16988566857418654453
20645477 70 18261383473193213556
20693207 138 17604160259103735116
20775530 9 18118129069900050554
21033650 10 15430320191957235916
21285901 2 17677032621375422759
21344244 181 18041274448517394835
22849339 104 16371011840826187091
235170 7 17240767306573693278
23557571 272 16443353129647918068
23559900 14 17530970202227513900
23598288 3 17916867889830137520
2838139 119 9079123241094908355
345986 75 17561079220057807169
3886686 26 16196802826040100335
46194498 28 17603860156500701100
58260988 647 18408319995711969191
59682541 52 18263063536019992663
7970288 3 18272084938384168798
960060 61 18334009531722214749
9709674 26 18113618967459941860

> <PUBCHEM_SHAPE_MULTIPOLES>
503.23
13.07
3.04
2.1
3.39
0.75
0.59
10.93
-4.4
-4.8
-0.13
2.5
-0.11
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.588

> <PUBCHEM_SHAPE_VOLUME>
288.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$