440741
  -OEChem-09032120473D

 25 25  0     0  0  0  0  0  0999 V2000
    4.4635   -0.8706   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.5458    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -1.5233   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -0.2832   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    1.7175   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -2.0577   -0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.1562    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.6584   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.4007    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.4389    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.5356    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.0936   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    2.1004    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    1.2858   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -0.3131   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.5120   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    1.0114    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    1.1248   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    2.1971    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    3.1740    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    1.7397   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -2.4863   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -2.6350   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.3032   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058    0.2204   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440741

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.12
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.51
16 0.72
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.4
24 0.45
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.9
7 0.09
8 0.1
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 16 anion
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
38

> <PUBCHEM_CONFORMER_ID>
0006B9A500000001

> <PUBCHEM_MMFF94_ENERGY>
50.3612

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17749656403862284181
10608611 8 18337109097839928801
11265709 11 17756982312362577626
11401426 45 18413668015731404714
11471102 20 18411700997845375964
116883 192 17912933772874843900
12654215 9 18409169922278669768
12730499 353 18261117378737346931
13081056 2 18335701663296351157
14251717 144 18342459244517288406
14252887 29 10663825195264710532
14415576 193 18408888464054631980
14911166 2 18408892823868274534
15219456 202 18336551632649220458
15442244 35 18124880057797587904
15536298 74 18342173392589276832
16945 1 18338252504697783482
18186145 218 18260542333744316213
200 152 17918275346111801833
20606313 2 18411419531532498376
20645477 70 18201723946431848822
21119208 17 18131350804075596767
21637258 2 15410063855564432172
221357 26 18413102841064604101
221490 88 18339650065133075058
22289505 5 18336256839068966173
231179 274 17458614618952923605
23402539 116 18334850632664079636
23402655 69 18413109471982178732
23559900 14 18412545418944563090
25 1 18333449824421603034
2748010 2 18122361326393950354
276578 36 16298098787627915368
3060560 45 18342175562006736614
4028521 119 18114170926882216445
4047638 21 18040998462117861216
4072396 5 18335971005433302834
4463277 69 16701190655725026502
4990 188 18413673499866649542
5104073 3 18410856594020653923
5281201 14 18411704287579406413
543358 83 18341055094821813080
633830 44 18187642535163448759
77779 3 18412263960736336325
93112 12 18412543227952066287
9709674 26 18338238300629479859

> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
8.64
1.89
0.76
6.18
0.14
-0.06
0.99
2.54
-0.83
-0.07
-0.02
-0.09
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.102

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$