66377048
  -OEChem-05042405013D

 36 38  0     1  0  0  0  0  0999 V2000
    5.3674    0.3020   -0.3185 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    1.7887    1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722    1.2298   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -2.8041   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.0687    0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.6422    0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    3.5650   -0.6489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.8590    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7564   -1.0555    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.0121    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.5474    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    0.7244    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -1.3815   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.4053   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -0.6438   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.6225   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181    2.1039    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -0.6866   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.2589    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.0589   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    2.6958    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -2.6645   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.2848    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -3.2078    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -3.1529    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.8219    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -0.0841    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -2.2123   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469   -0.8919   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    3.1345   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    2.0317    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -2.0295   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    2.9581    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    2.9223    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    4.5382   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    3.4555   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66377048

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.72
17 0.56
18 0.14
19 0.2
2 -0.36
20 -0.11
21 0.45
23 0.15
27 0.37
28 0.15
29 0.15
3 -0.36
32 0.15
35 0.36
36 0.36
4 -0.57
5 -0.73
6 -0.57
7 -0.99
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
5 1 6 18 19 20 rings
5 2 3 12 14 17 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03F4D55800000001

> <PUBCHEM_MMFF94_ENERGY>
35.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.902

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 9582978902905581028
11089746 13 18409161117690703926
12363563 72 12463566292068675291
12596602 18 13551197675737680180
12633257 1 18041547114378296936
12769317 202 18338223873913427904
13103583 49 12035993647903759622
13590594 115 17761778360470618466
1420 369 9223227455391945528
14251764 38 18265615575237751972
14420673 8 11171286013894957248
14528608 73 18342452647057047436
14848178 96 18410008875257176576
15003188 100 18410291423669451180
15064981 194 18341064007438264613
15295992 7 18186810149243419410
16994733 274 16662299886306572839
17834072 32 18409168844015012128
17959699 21 18342736312456581296
18335252 114 18122336883476775085
193927 3 10807927202217725791
20238998 120 17399522715560794867
21033648 144 18188480384957534934
21033648 29 17168131326258912076
21315763 76 18340196414879784632
21709351 56 18343018896078349022
21860390 5 18272377451668722012
21864079 5 18411419535616222538
22079108 93 18187374199235787699
22122407 14 17904211334774920353
22182937 141 18261679284575793891
22950370 63 8502385463891204554
23227448 37 18412263952098864175
23402655 69 18273214171010890270
23559900 14 18271805688437595002
245318 6 17752497713427899420
25265897 201 17701287869016347261
2838139 119 18413102840515672500
3380486 145 17542240398318879635
3472631 163 18272370824481559861
474 4 18409165502187616506
5104073 3 18186235147791003442
543358 83 18342459197430929594
56616090 13 18409728439599046883
56633871 153 8069210863316840677
57724786 102 17894919533753801860
59027123 10 18059856177329442414
59124914 9 18335421232054417162
6328613 192 18189620609303652084
633830 44 18410006624277601750
67856867 119 18271229552681283162
9981440 41 18267014141064455522

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
12.2
3.22
1.12
2.17
1.3
0.08
8.8
-1.92
2.01
0.4
-0.98
-0.32
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.513

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$