53383341
  -OEChem-05102423473D

 59 63  0     1  0  0  0  0  0999 V2000
   -1.9291   -0.7118    1.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.6468    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.2935    1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.7333   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -0.1496    0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -2.4089   -0.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.1298   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7238   -0.4490    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    1.5899   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.3072    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    2.2095   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.9723   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -1.9277    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.4287    2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -0.1608    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.3503    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    2.3122    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    3.5811   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -2.7875   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.2766    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.4980   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -2.4086   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    3.6609    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    4.2925    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    4.2007   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -4.0234   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.8924    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.1297   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -3.6406   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    3.4784   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -4.4495   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -1.5314    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -0.6839    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.4128    2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    0.0518   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.2126   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -2.1719    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.5726    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -2.2111    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    0.2154    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    1.4922    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    0.2770    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    0.8903    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -0.7688   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -0.3766    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    1.8950    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.4628   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.8380   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    4.2231    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035    5.3474    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    5.2540   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -4.6618   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.5717   -3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -3.9693   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    3.9701   -3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -5.4086   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -2.4882    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -0.8512    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    1.3151    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 21  2  0  0  0  0
 12 19  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 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 47  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 30  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 52  1  0  0  0  0
 27 32  2  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383341

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.57
12 0.12
16 0.63
17 -0.15
19 0.18
2 -0.57
20 0.53
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.05
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
59 0.15
6 -0.63
7 0.5
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
4 8 13 14 15 hydrophobe
5 3 27 32 33 34 rings
6 11 18 21 25 28 30 rings
6 12 19 22 26 29 31 rings
6 4 6 12 16 19 20 rings
6 9 11 17 18 23 24 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>
032E90AD00000001

> <PUBCHEM_MMFF94_ENERGY>
113.3413

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.899

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17988925557393959410
10305334 12 17553193712001733544
11115154 58 16122134209909067975
11297750 10 17620484502009737335
11578080 2 17554347825131212760
12058002 1 18122659134720163291
12160290 23 17540766735030801248
12293681 160 15961169215893958983
12422481 6 18338230462292780203
133893 2 17102247687658647080
14028597 1 17042321112652649138
140371 6 18337966575898242873
14400156 260 17337600394402223199
14400156 266 18055623169163057318
14840074 17 18411694409259964602
14856354 85 17531814520622805754
14955137 171 18337117872700577570
15219462 58 17342101394777171016
15324884 4 18122910828636398407
15420108 30 18125723632393020321
15463212 79 17253161233729234037
15775530 1 17692814783257303727
17980427 23 18334858282043479953
18365409 1 17630590418782351783
19319366 153 17466243228200463669
1979834 28 18272384040085458131
20600515 1 17605272870239599461
20642791 13 18194116318564215033
20739085 24 18341897368232396943
23419403 2 16299489751373040486
238 59 16464687723220094356
25019877 29 17632285805049856206
255183 313 18058991965575083898
3187 122 18116144481112591232
3380486 145 17902473242755716028
394222 165 17973469842136965153
469060 322 18045466890327097434
474144 1 18191877931590185249
5171179 24 17553767261796913871
7399639 24 18127402363315622714
81228 2 17829061913696229153
9925002 15 18125707139945021766
9981440 41 17335573620217967378

> <PUBCHEM_SHAPE_MULTIPOLES>
667.15
7.99
6.03
3
4.34
1.53
0.67
-3.09
-9.32
-1.36
5.5
-2.08
-0.05
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1488.865

> <PUBCHEM_SHAPE_VOLUME>
352.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$