969516
  -OEChem-08092309063D

 47 48  0     0  0  0  0  0  0999 V2000
    7.4029   -1.3263    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871   -1.1972   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -3.3404   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   -1.9508    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    3.9183    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.0147   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.1624   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.0187    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.7881    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.0090    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -0.2584   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.1716    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -0.9225   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -0.8321   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.3500    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.4098    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.7211   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.1824   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619   -1.3004    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.8559    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    2.0663   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -2.0125   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -1.0140    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.5414   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.3763    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8896   -0.2460    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788   -0.7771   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    3.8125    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    2.3169    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    0.8262    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.0602   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.7339   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -0.1676    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    2.2679    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    0.6886   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -2.7946   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.3074    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    0.7093   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    1.4686    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -3.2862   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2855   -2.1323    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -0.0732    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    0.6611    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -0.5400    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576   -1.2860   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2124    0.3132   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -1.0768   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 23  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 25  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
969516

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
82
80
54
21
40
74
55
61
46
34
47
4
43
38
81
26
17
78
6
35
23
73
57
63
2
39
32
14
1
30
56
36
72
41
70
60
3
69
27
58
33
25
49
71
42
65
28
76
5
48
52
77
37
79
59
9
29
8
13
50
31
20
62
7
44
16
66
75
51
68
67
22
64
45
24
12
19
11
18
15
10
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.18
17 -0.18
18 0.08
19 0.08
2 -0.36
20 0.49
21 0.49
22 -0.15
23 -0.15
24 -0.14
25 -0.14
26 0.28
27 0.28
3 -0.53
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
39 0.15
4 -0.53
40 0.45
41 0.45
5 -0.57
6 -0.57
7 0.03
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 9 anion
6 7 10 12 14 18 22 rings
6 8 11 13 15 19 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
49

> <PUBCHEM_CONFORMER_ID>
000ECB2C00000052

> <PUBCHEM_MMFF94_ENERGY>
92.651

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12751240315890217573
10319688 140 18337398252872831732
10669705 162 18337104575972446653
10917259 69 18192703459598944165
11211813 128 18272932692783743174
11410812 94 16370996361790263860
117089 54 18267879293612551318
11828532 37 17896331370365246675
12342043 65 18188209905213906085
12758862 65 18410567410511369408
12760667 363 18411139121760541745
13533116 47 18272092759487660785
1361 87 17822307806824084883
13673619 4 18187085057046420093
13782708 43 18187646942401274497
13911852 28 18342177760919306525
13955234 65 18127412482311963032
14251764 75 8934705700369515222
14931854 50 17458064828953579058
15188451 53 18040713637372491534
15510800 12 18334017193917594602
15519825 34 15769481128208245039
16096371 109 17842545529393793568
1768 124 17918273151673982878
190975 80 18273208699771038632
1979834 28 17274556351083136116
20105231 36 17632018551801690966
20165401 70 18269560610432539175
2026 5 18187081767692646843
21033650 10 16081361917848681093
21307412 95 17967532394149105875
21315764 119 16081364133534249763
21585481 104 14779540124190440126
21585482 111 9150633321735644751
21585482 310 18261684739337370307
21682296 61 18408609175854266457
22149856 69 18130234757594157200
229767 8 17769106648757633326
2303208 19 17749956686811695209
23559900 14 17895477059232625973
270888 7 9367336016755256852
3014063 24 18201716258419056095
32027 91 18336829796691442577
3383291 50 18335703857830032987
34797466 226 16806453698591057205
4046055 4 18260545598226657845
439807 62 17967816037266467641
4461854 278 17917996092435725982
46194498 28 17749669692248635052
474113 269 18060412513729437109
5104073 3 17843397381307680056
513202 73 18411700985483149125
5718773 13 18410291402073184614
59682541 35 18342166779510532640
6126387 218 18059849546448719409
96874 4 17846488266996003727
9689198 14 12751239220357137022
9962374 69 18270389628765581455

> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
25.03
3.33
1.58
5.48
1.87
-0.01
-22.64
-2.84
-3.92
0.39
2.68
-0.7
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.249

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
