54734360
  -OEChem-04192421463D

 31 33  0     0  0  0  0  0  0999 V2000
    4.3597    2.2165    0.4090 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    1.7518    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.7905   -0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -1.6563    1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -1.4527   -0.6089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0789   -0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    0.4073   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.2180   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    0.7926    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.5592    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.6384    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.6993   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    0.1648   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -0.7833    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    1.4743   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.1471   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -0.7207    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    1.0817   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -0.6537    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    1.1487   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.2811   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    0.3506   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -2.1832   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -0.4739   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    2.0321   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    0.7414   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.4694    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.7638   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.5356    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -1.3362    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.8828   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.03
11 0.12
12 0.62
13 -0.15
14 0.62
15 -0.11
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.07
22 0.48
23 0.37
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.49
6 -0.55
7 -0.56
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
5 1 8 9 13 15 rings
6 16 17 18 19 20 21 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
22

> <PUBCHEM_CONFORMER_ID>
03432E1800000001

> <PUBCHEM_MMFF94_ENERGY>
57.7488

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17908989808183357982
10498660 4 17749943350310779717
10595046 47 18273213080605875855
10693767 8 17703236092648429566
11595378 159 16298652924276978428
11796584 16 13398628372578422436
12236239 1 16630532816776435074
12403259 415 18268995456769803728
12730499 353 18409733954041785698
12788726 201 16845300388928711179
12916748 109 17894348860821720348
13402501 40 18261109690345051061
13533116 47 18060419067438281323
14528608 73 18271804648390208671
14933364 13 18341614798650584929
15961568 22 17603872230044576204
17844677 252 18341900628212502357
17980427 23 17459754906984585678
1813 80 13902189283367071066
18335252 98 18410578414386885779
200 152 17703792504859044665
20645477 56 18259984881760405955
20645477 70 18201440220845062118
21033648 29 18267295620663174288
221357 26 18272087180003324689
22289505 5 18341326699990356564
23402539 116 18040712610332209558
23402655 69 18272369771781762878
23557571 272 17531246115021220405
23559900 14 18338793515984987833
2916195 48 18187362146871758980
29717793 49 16916795071620593044
335352 9 18342181073177387854
34797466 226 18130794451366080797
3545911 37 18408323289487362853
4072396 5 18411971456827058826
4073 2 18187370968777036787
4340502 62 17313101947493199154
495365 180 18130216151653120224
5104073 3 17677330486127007817
542803 24 17275106124319570073
59682541 35 17676497159946289089
59755656 215 18408606950275275631
59755656 520 17603579759482075731
6025842 7 18272089357699508614
70251023 43 17630058053169517606

> <PUBCHEM_SHAPE_MULTIPOLES>
424.05
15.54
1.95
0.92
14.88
0.49
0.04
-5.84
-1.89
-2.26
-0.02
0.11
0
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.366

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$