53383340
  -OEChem-05062400363D

 58 62  0     1  0  0  0  0  0999 V2000
   -1.9229   -0.7164    1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.6448    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.2919    1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.7339   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.1531    0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -2.4085   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    4.2850    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.1285   -0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7196   -0.4544    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    1.5887   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -0.3105    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.9720   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -1.9336    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -0.1658    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    0.4216    2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    2.2131   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.3514    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.7867   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    2.3112    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.2770    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    3.5814   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.4078   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    1.5094   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -4.0217   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    3.6451    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.8931    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -3.6389   -2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2011   -1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -4.4473   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.1541   -2.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.5016   -2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.5316    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.6848    2.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.4110    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    0.0517   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.2101   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.1782    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029   -2.5772    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -2.2183    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588    0.8856    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -0.7727   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972   -0.3831    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.2075    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    1.4854    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    0.2692    2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.9150    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -1.8376   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.4737   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -4.6597   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    4.2602    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -3.9673   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    5.2561   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -5.4057   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.6106   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    4.0133   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.4877    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.8520    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.3127    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  2  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 46  1  0  0  0  0
 20 26  1  0  0  0  0
 21 28  2  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 23 30  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383340

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
36
26
32
43
27
41
10
31
23
8
16
35
20
28
39
30
17
33
4
40
15
29
42
22
44
19
12
6
21
25
37
14
11
38
5
3
13
9
24
7
2
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.14
11 0.57
12 0.12
17 0.63
18 0.18
19 -0.15
2 -0.57
20 0.53
21 0.31
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 0.05
27 -0.15
28 -0.15
29 -0.15
3 -0.28
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.01
36 0.37
4 -0.48
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.63
7 -0.62
8 0.5
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
4 9 13 14 15 hydrophobe
5 3 26 32 33 34 rings
6 12 18 22 24 27 29 rings
6 16 21 23 28 30 31 rings
6 4 6 12 17 18 20 rings
6 7 10 16 19 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
032E90AC00000001

> <PUBCHEM_MMFF94_ENERGY>
113.132

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.98

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17988925557383429386
10305334 12 17553475182683483424
11115154 58 16050076620144995335
11297750 10 17620484506304698127
11578080 2 17554347825136461528
12058002 1 18122659134709626779
12160290 23 17540766735009728216
12293681 160 15961170315400325031
12422481 6 18338231566099375275
133893 2 17102247687658621096
14028597 1 17042039637681239210
140371 6 18337966575903511137
14400156 260 17337600398686647479
14400156 266 18055623169168345062
14840074 17 18411694409265245842
14856354 85 17531814520622831714
14955137 171 18337117868431984006
15219462 58 17342101394782432776
15324884 4 18122910828636404895
15420108 30 18125723628092771761
15463212 79 17253442708711212949
15775530 1 17692533308280599575
17980427 23 18335139757025445881
1813 80 18113903732054359121
18365409 1 17702648012836103951
19319366 153 17466243228237373949
1979834 28 18272384040085464619
20600515 1 17605273969756495517
20642791 13 18194116318569489785
20739085 24 18341897368232403447
23419403 2 16299490850895230766
238 59 16537026792229432220
25019877 29 17632568379532919894
255183 313 18058991965580371642
3187 122 18116144481112578232
3380486 145 17902191767784273660
394222 165 17973469842136945665
469060 322 18045466890348196418
474144 1 18192159410888178529
5171179 24 17553767261791652119
7399639 24 18127402363326172218
81228 2 17829063013213112201
9925002 15 18053649545907106830
9981440 41 17335573620228529866

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
8.03
5.93
3
4.36
1.46
0.65
-2.94
-9.41
-1.43
5.57
-2.01
-0.07
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1478.801

> <PUBCHEM_SHAPE_VOLUME>
348.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$