122162
  -OEChem-04262403583D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.8071   -2.9422   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    1.6742    1.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -1.7439    0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -0.1252    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.3255    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    0.9928   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -1.5210   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    2.1090    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.3913    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.3199    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.1628   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.4565    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    3.3917    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    2.4401   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    3.5361   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.5510    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.5209   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    0.4913   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.5807   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.1131    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.5746   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.3854    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -1.5279   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -2.0461   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -1.4128    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.0746    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    2.2688    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -2.3337    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -3.3539    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.3237   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    4.2455    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    2.5774   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    4.5193   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -1.0464    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.3844    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -2.3267   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    1.2746   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -2.4140   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -0.6220   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -1.4559   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.8414    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.3279    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122162

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.3
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.03
20 0.57
21 -0.15
22 0.06
27 0.27
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
5 -0.33
7 0.18
8 -0.15
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
5 2 4 5 6 8 rings
6 12 16 17 18 19 21 rings
6 6 8 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0001DD3200000001

> <PUBCHEM_MMFF94_ENERGY>
37.8814

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335417929224676708
10692045 39 7924538137284051508
10764073 3 16051301175043911291
116883 192 18410291457918315483
12173636 292 18191861219799025428
12553582 1 18263913496725528251
12788726 201 18259981582671921154
12954195 1 18338239258517748782
14022347 108 18115858762634248747
14251757 5 18260834821159968979
14363568 33 17831878106498383825
16752209 62 18260540121699353330
17357779 13 18340192098701208151
1813 80 18267586982047808471
20510252 161 18410572868507485739
20871999 31 18408603647661754758
21285901 2 18272942625793171294
21641784 216 17968104130782539868
22182313 1 18198885058938197104
22393880 68 18339369540130328558
22620623 9 18412547587080309487
22907989 373 18411140212281263180
23227448 37 18335423444031731108
23352939 185 18198915883855079688
23419403 2 17631151134851047417
23557571 272 18409448107326145448
23559900 14 18126560125373085754
23566358 2 18262790903758861164
25147074 1 17677041336070028610
266924 1 17822281345810343898
2748010 2 18124564678660519249
314173 85 18338518650451353427
4058900 60 17616250283074381581
5486654 2 18265610984187160325
57262259 84 18341337729460747113
6049 1 18131344220370890792
68521 5 18407760356560810435
7164475 11 18408328795872793948
7237137 82 18259984872811847189
7399639 24 18129368462590158152
9709674 26 18200307711415593294

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
9.78
3.78
1.13
8.13
1.69
-0.02
-4.54
-2.47
-5.71
-0.42
0.39
-0.03
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.06

> <PUBCHEM_SHAPE_VOLUME>
241.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$