4890644
  -OEChem-06192423183D

 35 36  0     0  0  0  0  0  0999 V2000
    4.3950   -0.8202    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.8615    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -1.2036   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.4126   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    1.0711    0.7925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -2.1614   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.6700   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.6943   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.0897   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.2670   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -1.4417    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    1.2493   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.2791   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.4556    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    0.8889    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.0986    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.9649    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    2.2947   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    1.0734    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -3.0497   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.4470    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -1.4782   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -2.4373   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.3826    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.2282   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -2.4901    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.3016   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    1.3984    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    1.8121   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -1.2510    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -1.7502    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -0.0189    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.7243   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.4625   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    3.0660   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4890644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
41
56
35
9
34
21
58
28
53
37
31
40
54
24
52
45
33
6
43
8
15
18
55
36
57
50
13
29
22
17
39
11
25
20
19
26
30
23
48
32
51
27
49
46
44
4
42
7
5
14
16
10
47
2
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.57
14 0.08
15 0.08
16 0.26
17 0.28
18 0.28
19 0.36
2 -0.36
26 0.15
27 0.15
3 -0.57
4 -0.66
5 -0.56
6 0.14
7 0.3
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 4 6 7 8 9 10 rings
6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
004AA01400000001

> <PUBCHEM_MMFF94_ENERGY>
65.466

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17619635678796172287
11089746 13 17346585366477501009
12236239 1 18131064931036751987
12390115 104 18128838472020561201
12596602 18 17894917347626381241
12616971 3 18409724058542383895
12633257 1 18186516588054534539
12644460 14 17968092049783444528
13140716 1 18337381742965220218
13540713 5 18265040522288114710
13583140 156 17096346385271655719
13675066 3 17988918972655193166
13760787 5 18261385667626031391
14251764 18 18409164428424544122
14251764 75 17172670290938220700
14790565 3 18410864294881775301
15196674 1 18411701014919633239
15238133 3 17989205941048043736
15475509 35 16298659495898598024
16945 1 18337096883659768790
18222031 100 13045950113921910515
19050596 39 18410852161614390483
19784866 9 18340768152620773227
20739085 24 18187088351581501476
21065198 48 18336545018642359415
21267235 1 18338524044771800358
212847 35 18344146994512730688
21501502 16 18265886038013267886
23402539 116 17561071502112267871
23402655 69 18272932755989395333
23503953 91 18342729728577775626
23559900 14 17917157109038909366
25147074 1 18338505456327598774
2748010 2 17762887772303661510
293599 30 18342183301121143773
33382 64 15502933000902038778
335352 9 18413108338527498910
350125 39 18409167680290241892
465052 167 17894634708228073986
474 4 18412549782230591091
5104073 3 18336261340067734899
633830 44 18412826897409509750
8272917 22 18342182119936513750
9999458 23 18186805755760686222

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
11.5
2.15
0.95
9.73
0.14
-0.14
4.48
-3.75
-1.26
0.38
-0.58
-0.05
-1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.429

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
