71844567
  -OEChem-04262418063D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0769   -0.7196    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.5793    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.8559   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -0.4464    1.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.0878   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.0508   -1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    2.2343   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.9580   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    2.2653   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.4105    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.1534   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.7395    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    3.4223   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    3.4842   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.4398   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.9534   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -2.6094    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    4.6413   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.1232   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    4.6724   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.2173    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -3.5679   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -3.3257   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.9667   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -2.5220    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -2.2714   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -3.0491   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -1.4068    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.7154    3.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    3.4147   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -0.6436    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    0.2265   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    3.5995   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -2.8063    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    5.5662   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -1.9474   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    5.6223   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -4.5037   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -4.0729   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -0.3715   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -3.1379    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.6815   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.0634   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -1.4006    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.4463    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.7209    4.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    0.3337    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.2073    3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  2  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71844567

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.36
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 0.09
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
3 -0.57
30 0.15
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.55
6 -0.63
7 0.09
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 10 11 17 19 22 23 rings
6 15 21 24 25 26 27 rings
6 4 6 8 10 11 12 rings
6 7 9 13 14 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10

> <PUBCHEM_CONFORMER_ID>
044842D700000001

> <PUBCHEM_MMFF94_ENERGY>
101.0496

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 17610861907340824487
107951 10 17032499759354807755
11014199 57 18411136944027720822
11421498 54 17410225318699811163
11578080 2 17916287386688107216
12156800 1 14317833119987377790
12403259 327 16056603183395903907
12553582 1 18409166649028241694
12788726 201 18044084662497615585
14114206 34 17749111041430388622
14251757 5 18052545365950554230
14279260 333 17245846840443144954
14844126 61 18119521029982188258
15274700 242 15729237555086630578
15664445 248 18121199129307110443
16752209 62 17904467515950466652
17809404 112 18049404215358684414
19026451 147 18048009046719594698
19319366 153 17100041706819852784
19930381 70 18120940765381108135
20028762 73 17982157926002699933
20587220 17 17401807449578968867
20775438 99 17764539453211225469
21133410 230 12590685273048589718
21133410 52 17550360266705762486
21133410 62 15743281183142611798
23728640 28 17905034863934295345
238 59 17685492452306401849
463206 1 18190465058879928918
508706 21 17984426226378973918
5265222 85 17331400866617853518
6287921 2 18129095800459051466
7097593 13 18199199545128360189
86090 222 16808429580947110075

> <PUBCHEM_SHAPE_MULTIPOLES>
564.26
7.33
6.06
2.06
3.68
5.52
1.62
-8.35
-1.47
-2.53
-2.42
-0.12
-1.3
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.752

> <PUBCHEM_SHAPE_VOLUME>
300

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$