9884549
  -OEChem-10101915563D

 44 45  0     0  0  0  0  0  0999 V2000
   -2.3404    0.4596    0.1294 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.1061    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    1.2327   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.8234   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.0573   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    3.3005   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    0.1173   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -0.6657   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.4382    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -0.6617   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.1112    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.6085    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.9174    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.3867    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    0.6682   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.8674    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.6360    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.9207   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -0.6329   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -3.1441   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -0.1417   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    2.2336   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    1.8433   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816    3.3403    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    1.0726   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.6058    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -0.9081   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318    1.0526    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -0.4765    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    0.9952    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -1.6234   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -0.8593   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764   -0.0945   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -2.1944    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    1.4941   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -2.6380    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -3.2731    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -4.0343   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -3.0969   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    1.4428    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    1.6212   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    3.7509   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    3.5754    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541    3.8397    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 22  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9884549

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
11 0.08
12 0.05
13 0.07
14 -0.15
15 -0.15
16 0.33
17 -0.15
18 0.05
19 -0.05
2 -0.36
20 0.18
21 0.81
22 0.48
23 0.28
3 -0.43
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.56
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 7 9 10 hydrophobe
5 1 5 16 18 19 rings
6 11 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096D38500000001

> <PUBCHEM_MMFF94_ENERGY>
53.8098

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17967543358868433274
11315181 36 17275106149651712731
12107183 9 18120362169442011875
12236239 1 18261109655884956202
14251764 18 18113616777126672483
14294032 229 17970071037422542164
15183329 4 18408608067478540598
15196674 1 18265330788561466883
15475509 8 18337680728665755116
15778101 99 18410856551609232147
15849732 13 17918274273129568548
1768 4 14490772195060131870
17844677 252 18337397165976411171
18681886 176 18272080656232553170
20612939 158 18262241139729324876
20621476 66 18408888421041687785
20735858 18 9871751274344402646
21033648 29 17774139297996910042
21267235 1 18337677520125276931
21709351 56 18338509845599507119
22079108 93 10665230384864432750
23522609 53 17822307772643863348
23559900 14 18272927254173283962
24771293 8 18265886029898489736
3004659 81 18410290341395786208
335352 9 18410292510407063829
350125 39 18334293141213684628
3545911 37 18413670218812659971
4073 2 18041844033904806850
4214541 1 18410571812499464051
4340502 62 15213299712664854890
4463277 17 18409448098783631714
5104073 3 18188203325054301985
59682541 35 11025810816319665526
59755656 215 18272090457331909894
6328613 192 18260834821196905508
633830 44 18189325934768599946
7226269 152 18060420184240509737

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
18.66
3.01
0.82
7.93
1.31
-0.07
5.88
-2.84
-4.65
-0.23
1.06
-0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.714

> <PUBCHEM_SHAPE_VOLUME>
270.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$