71067148
  -OEChem-04252407143D

 38 40  0     1  0  0  0  0  0999 V2000
    3.7316    1.9171   -0.6431 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    1.4729    2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    2.1750   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    1.6039   -0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.0204    1.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    1.1498   -0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9453    2.1814   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    0.9196    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.4777   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -0.5712    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.1388   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.9847   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -1.8979    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -0.5230   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -0.0077   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -2.5435   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.8605   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.3639   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    0.4222   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -2.2904    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687   -0.5042   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -1.8605   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.2079   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    2.2226   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    3.1817   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    2.0610   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.2252   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.0239    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -0.4141    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -2.4521    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0031   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -3.5779    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.3581   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.7443    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    1.4730   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -3.3466    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -0.1698   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6939   -2.5817    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71067148

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
80
46
103
23
55
43
56
85
112
94
74
109
41
12
104
68
73
20
58
7
25
87
5
106
14
38
35
9
101
108
37
86
26
81
59
95
54
66
69
36
53
64
4
45
62
61
27
22
8
78
107
83
98
70
82
110
52
2
102
42
97
72
47
19
63
15
84
75
3
96
33
67
39
57
13
88
31
30
71
24
105
28
32
29
99
100
51
6
34
79
111
65
21
93
91
16
50
17
77
44
76
90
10
49
92
40
18
11
89
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.12
11 0.1
12 0.42
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
26 0.36
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.9
5 -0.55
6 0.33
7 0.23
8 0.57
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 10 11 13 14 16 17 rings
6 15 18 19 20 21 22 rings
7 1 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
043C660C00000001

> <PUBCHEM_MMFF94_ENERGY>
75.4697

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 14326338250608965255
10498660 4 13984671351458552268
11089746 13 9727642691105737392
11128504 68 16950283996494538171
11796584 16 18270965639440262804
11961588 58 16371304315419409420
12107183 9 18122348982505584681
12633257 1 16415477190163902525
12969540 114 14273465768453606648
13103583 49 17489320676240272051
13167823 11 18408886260978872373
13402501 40 18342740706462066895
13533116 47 18341332283674480249
13955234 65 18127972120839915056
14223995 32 12029582387171259691
14251751 18 18411413973786944586
14251764 30 18339645517010921190
14341114 176 18410577297030139887
14347332 77 18334289843179519573
14576447 43 18261395525256392428
15183329 4 18334858299349469007
15188451 53 15266761313776415109
15510800 12 17772757074479616582
17844677 252 18409453578856479021
17857418 61 18409728465289625375
1813 80 17458337572435544877
193927 3 18059862718722681846
19784866 240 18273220772327852715
20388580 30 18335424564880791820
20403669 9 18342740697877075807
20567600 247 18411699889385383886
20645477 70 18261392277839324988
21033648 29 14189306919797631209
21641784 216 14996274795685164359
2215653 11 18412254035399354847
22393880 68 17822282453510829789
22950370 63 18409733936877578301
23016692 55 18410579465661804335
23379529 103 18339647720344818678
23522609 53 18125754320546708785
23559900 14 18409724102025177077
239999 70 18412830213793785188
2838139 119 10881692337877224418
3004659 81 18333450941176351574
33382 64 18342182171517955362
3472631 163 8790887380628305107
34797466 226 12396297033195105147
4340502 62 18200868587148074680
439807 62 18261114045579188607
46194498 28 17531248404302027996
465052 167 18273218590553285358
5104073 3 18131632257488145064
59682541 35 18130773544531284154
653340 110 10590948426542168827
7970288 3 18193274096805073814
8863177 126 18201716292737122279
960060 61 17749395866518357574
9777508 108 12029303115190940547
9841814 1 16845574261729197616

> <PUBCHEM_SHAPE_MULTIPOLES>
434.9
14.69
2.71
1.2
13.79
0.52
0.47
9.17
-3.27
-1.35
-0.23
-1.35
-0.2
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.473

> <PUBCHEM_SHAPE_VOLUME>
241.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$