70296765
  -OEChem-05092409013D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.7302    0.7038    2.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.4503    0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -0.4150   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    1.1673   -0.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    2.1004    1.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    0.0034   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -0.8193    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.4939   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -1.1814    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.4907   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272    1.4747   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -1.6484    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.9841    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.9594   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.6162    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.4224    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    0.3805   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    2.7259   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -0.3212   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064    1.2545    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.1435   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    0.7857   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    1.1292    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.3105    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.1986   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    0.4681   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -1.9228    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.6655    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -3.3657    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.3241    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -0.5139   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    1.2450   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    3.3516   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    3.3029   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    2.5163   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -0.6737   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973    2.1180    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -2.0016   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -3.0555   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -2.3031   -2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849    1.2826   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.4532    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.4871    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  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
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70296765

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.14
11 0.05
12 -0.18
13 -0.15
14 -0.14
15 0.09
16 -0.15
17 0.18
18 0.18
19 -0.15
2 0.33
20 -0.15
21 0.14
22 -0.15
23 0.54
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.87
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.37
43 0.37
5 -0.8
6 0.14
7 0.15
8 -0.33
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 cation
1 3 donor
1 5 donor
3 2 4 6 cation
5 2 4 6 8 11 rings
6 10 14 15 19 20 22 rings
6 2 6 7 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0430A4BD00000009

> <PUBCHEM_MMFF94_ENERGY>
64.0477

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17704068495363023601
11049842 53 16986326953989418742
11578080 2 17981287227950418585
11640471 11 18340778069473425531
11796584 16 16199605563078767390
12236239 1 18342171150637382414
12553582 1 17561360712620821787
12788726 201 17775003449817424641
13009979 54 18128251186492830178
13583140 156 17821740437296425163
14251757 5 18057033821376377767
14848178 96 18188772893753357684
14910302 57 16056602014911345437
15183329 4 18129953287070773422
15961568 22 16916201395640091840
16752209 62 17632289052171426399
17818456 19 17628634150581610370
1813 80 17905608800989813370
20511986 3 18340469106595504053
20645477 70 17895187758392946426
20693207 138 14189579654025582429
20715895 44 17763173645385561517
21033648 29 16081353159745070367
21033650 10 16915969325692908328
212916 134 14273726331688207821
23557571 272 15985387772008841544
23559900 14 17060047168511154146
2838139 119 17680692737156465269
469060 322 17390242747142805115
474 4 18259704514684849634
6034566 193 17244444198138187740
633830 44 18336000739138432694
7495541 125 14764623127820365738
7615 1 18343299232377036130

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
11.43
2.41
1.85
2.98
0.02
0.55
3.46
-3.28
2.11
-0.17
-2.36
0.2
-2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.538

> <PUBCHEM_SHAPE_VOLUME>
246.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$