44182035
 OpenBabel05082101323D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -3.1686   -2.0911   -0.6858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.0369   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.0440   -0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -1.8554    0.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -0.6292    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.1016    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.8854    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.3404    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -1.5928   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    2.0514    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   -0.6632   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.1472    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236   -0.4628   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.8755   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.6044   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    0.5177   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.6057   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -0.6665    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    0.4132    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -2.6800    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    0.0410    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -0.9318    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    0.4202   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.6081    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -2.5759    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -2.4036    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.0567    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    2.0371    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -1.1882   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -2.5505   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    2.3840   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.9558    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    0.3193   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -1.0783    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.8185    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    0.2744    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -1.4149   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.2057   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -0.0179   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    2.0562   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    2.3850   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.9552   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.1179   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353    0.8421   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9247    0.0374    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    1.2113    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -3.6775    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44182035

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
12 0.06
14 0.66
15 0.28
16 0.18
17 -0.14
18 0.05
19 0.18
2 -0.43
20 0.23
3 -0.57
4 -0.57
47 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 17 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
02A22A1300000029

>  <PUBCHEM_MMFF94_ENERGY>
10.6406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12596602 18 14117217499704263270
12633257 1 16558742464209644084
13402501 40 18413670210091129286
13551218 46 18339354301428022027
14123256 34 18130794447503545406
14223995 32 10590673557504396482
14251732 14 18186523211294660810
14251757 5 18114467854793036162
14251758 9 17704069586158064263
14420673 8 18410857659858689059
14428016 545 9583525292371710660
15537594 2 17968087608359999531
15669420 48 13118290325635266281
193927 3 18201995517483052008
20621476 21 18202848747148888446
21095088 737 10737553987190350167
21150785 3 17022908951881283796
21196832 93 18042415775825295810
21859007 373 10159437409304268304
22765269 38 11458424648246241952
23016692 55 18343869905309234052
23559900 14 18336533984581628412
2748736 6 8430313545900435262
2767999 5 11025801989892846366
2838139 119 8646484094493678914
3089732 80 18413386536238693714
312425 54 14692276340834029302
543368 44 13984661451833235319
56633871 153 18268425918759166659
7918774 8 18059861649471010438
8217 86 18408606968067028948
8863177 126 18342452677507096178
999808 66 17489592225980058838

>  <PUBCHEM_SHAPE_MULTIPOLES>
398.72
18.45
2.89
1.49
16.47
0.23
-0.31
-11.61
-3.92
-1.6
0.24
1.81
-0.04
1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
762.387

>  <PUBCHEM_SHAPE_VOLUME>
246.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
