70598593
  -OEChem-04252403553D

 35 37  0     0  0  0  0  0  0999 V2000
    2.1603    1.5611   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.3633    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.1217    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -1.8975   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -1.3460    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -0.4587   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -0.5851    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.9240   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.8045   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -1.0141   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -0.1976   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    1.7416   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -1.2677    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    1.1796   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    1.5035   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -0.5695    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094    0.8156    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -0.7620   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.3191    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    0.7759    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0958    1.3530    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.0716   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.8767    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    2.8165   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -2.3483    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.8421   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    2.5839   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -1.1060    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    1.3592    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -2.8166    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -0.5905   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244   -1.2004    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    1.1145    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6777    2.1440    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3553    1.0510   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  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 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70598593

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
4
7
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.17
10 0.08
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.42
2 -0.53
20 -0.29
21 -0.3
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.45
33 0.15
34 0.15
35 0.15
4 -0.57
5 0.29
6 -0.14
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 21 hydrophobe
1 4 acceptor
6 1 5 6 7 8 9 rings
6 6 8 10 11 12 14 rings
6 7 9 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04353FC100000001

> <PUBCHEM_MMFF94_ENERGY>
60.6781

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18337687385242825006
11089746 13 17632572760663038929
11578080 2 17344332604833611778
12236239 1 18273495684800367151
12403259 415 18261662732104417348
13140716 1 18264207096389198810
13167372 99 18341614772184520697
13533116 47 14332860244251548700
13583140 156 15123787409621268319
13862211 1 18408595981182398934
14251764 18 18412266155960405709
14790565 3 18409735062280562965
15048467 5 18131632279221125617
15142383 8 17676201338950556501
15196674 1 18338233872639354606
15527383 91 18410855464634496001
1813 80 17240204322265821836
19141452 34 18412543244942356447
19489759 90 15841556267108403099
200 152 18273209828645804302
20281389 69 18410011031562932865
21150785 3 13183014129459947913
21267235 1 18335704897881394242
21304253 13 18341612633217493272
21421861 104 18041548153708129250
21792934 111 18337095770851880160
23402539 116 18272364304225130831
23559900 14 18340762771570375368
300161 21 18060134357849725035
335352 9 18410856563982243102
34934 24 18411697686457440719
350125 39 18409167696990264477
4073 2 18041284377785126202
4340502 62 16298386846641784842
4463277 17 18408886230766492429
5104073 3 18336540633359405714
59755656 215 18341055116238718518
6328613 192 18342460361188115297
7495541 125 13768214921114482983
9709674 26 18410294710010970606

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
14.86
1.89
0.69
12.79
0.25
0.02
-3.63
2.81
-0.12
-0.13
0.23
-0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.79

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$