71406433
  -OEChem-04232421543D

 31 32  0     0  0  0  0  0  0999 V2000
    0.0830    1.9311    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -0.0085   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.7955   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.2927    0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.7694    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.4198    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -0.4603   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.8475    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.4060    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.5869    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -1.7017   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    1.9434    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -0.5202   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.9267    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    1.8815   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    0.6521   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    0.4457   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    1.6476   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -1.8787   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -2.1512    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    0.6454    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -2.5299   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    2.9147    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.4674   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -1.7957    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -0.4397    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    2.7932   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828    0.6067   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.2630    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154    1.9357   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    2.3593   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71406433

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.14
11 0.47
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.15
17 -0.07
18 -0.3
2 -0.36
21 0.4
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.87
5 0.09
6 0.11
7 0.09
8 0.47
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
0441936100000001

> <PUBCHEM_MMFF94_ENERGY>
48.5479

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334012791744713060
10411042 1 17906733957777720927
10730089 173 18411703184342328380
10906281 52 18201169762791527873
11578080 2 13972312780443456713
12236239 1 18040714762469475458
12390115 104 17987248741815923953
12403814 3 17676203537810067405
12788726 201 17702667635971590216
13897977 58 18409167714090343223
14528608 73 18410575098260377828
14790565 3 18125164827236462345
15196674 1 18338796715076175202
15415430 112 18412544331690323458
16945 1 18412535514707981723
17804303 29 18271801345971866705
17959699 21 18334859424689182604
19427546 20 18263644120523834967
200 152 10591753281737115771
20645477 56 18411419496713590251
20645477 70 16773523157851058286
20871999 31 18340200881666813054
21267235 1 18340490075396047831
21304253 335 18114751438529779956
22079108 93 16878235207176393384
23175994 123 16558745732721707971
23227448 37 18409449215190487340
23402539 116 18272075068574910095
23557571 272 18200883958435054998
23559900 14 18200587120286934952
245318 6 16881339296865849020
2748010 2 18052245482902371915
2838139 119 16881297205843027917
293599 30 18339643339419946329
3004659 81 18339080385815252890
3472631 163 18409452479455348684
34797466 226 17846508075416762404
34934 24 18407757023745465954
350125 39 18411418393772652265
3545911 37 18410858742295578782
4340502 62 16588032264367629705
474 4 17531253889629307460
5104073 3 18334575716181643042
543368 44 18336547204765122820
59755656 520 17095243623087295498

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
11.63
2.32
0.69
17.05
0.31
0
-5.12
2.03
-1.07
0.09
0.22
-0.02
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.827

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$