646328
  -OEChem-05062401233D

 35 36  0     0  0  0  0  0  0999 V2000
    3.9132   -0.0689    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    1.7975    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.3463   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.0131   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.5701   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.2112    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -1.4939    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.5720    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -1.2632   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.7290    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.6424    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -1.1301   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -0.2091   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.6290   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -0.3491    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -0.2894   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.8767   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    1.6717   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -0.4700    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.2084    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.9775    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.5583    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.0223    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.6420   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -2.2191   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    1.1712    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.3973   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    0.9339   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.5179   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -1.2189    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    0.2132   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -0.6174   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.1920   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    1.1472    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    2.6766   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646328

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.3
11 0.66
12 0.71
13 0.05
14 0.28
15 -0.15
17 -0.15
18 -0.01
2 -0.57
3 -0.57
30 0.15
34 0.15
35 0.15
4 -0.28
5 -0.66
6 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 4 13 15 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0009DCB800000001

> <PUBCHEM_MMFF94_ENERGY>
26.0711

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17531241794743043297
106641 1 13407090218207661957
10759866 29 18115582639049469667
107951 10 18334301976056806166
11796584 16 12319735856414653685
11806522 49 10663819684858488900
12670543 26 18059861619226852316
12954195 1 17773609230139520248
13760787 19 18260826007823754722
13897977 58 18040154015865841213
14251731 8 18272091595550919254
14251752 14 18335141969450055070
14252887 29 12901542395465366216
14911166 2 17989487420213868970
15099037 51 18060139847118661838
15183329 4 18341057315942215580
1601671 61 18335419045737033564
17834072 8 18131073731930890548
18186145 218 18272647995563182808
18222031 100 13326863244976532784
19784866 140 17560807589167302474
19784866 240 13830134996490877228
19862831 5 17561361794345685323
200 152 15410898452818066842
20233049 118 18201147806444054944
20325693 3 18410574007159193671
204376 136 14707208837914582496
20645477 56 18408042905580064519
20645477 70 16702023114728519628
20871999 31 18338232773048780919
21637258 2 13542182737094309308
22079108 93 16081375188716811384
22224240 67 14129064728982762193
22713019 99 16630808807343685406
22854114 59 13623527952437330977
231179 274 18409163298900866752
23175994 123 17418098740671669072
23402539 116 15913335667208188472
23402655 69 18334013891541209904
23493267 7 18335699463893346395
23557571 272 18339650030957888159
23559900 14 17774720970134975280
25 1 18131062698107393283
26918003 58 10592041354063232889
296302 2 16226046682399838273
3004659 81 18337113372445568950
3009799 131 17632293463434934608
32948 21 18412827984637323028
347723 3 18343585123307919242
3545911 37 18410576184517643543
474 4 16877948277649355868
4990 188 17703791431069760830
56616090 163 18411141324741154519
633830 44 17749951184620718814
9971528 1 15697708272984510408

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
11.11
1.66
1.08
5.02
0.33
-0.25
-2.92
4.15
-0.85
0.16
0.71
-0.13
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.764

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$