70598900
  -OEChem-04162409093D

 31 32  0     1  0  0  0  0  0999 V2000
    0.2230    1.8534    0.6605 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.1064   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.4957    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.9066   -1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -2.4884    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -0.7546    0.9551 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.2954    1.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9708   -0.4015    0.5717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3920   -0.2872    0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2179    1.0041   -0.1338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8363   -1.3019    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.3577   -0.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4476    1.8975   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.3583   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.5207   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    3.2218   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    0.3121    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.9607    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.0900    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.8086   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    0.7245   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    1.4033   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    2.0915    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.8743   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.0505   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.3937   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    3.8778   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    3.7619   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    3.0726   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.1775    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -1.5958   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70598900

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
12
8
6
17
11
14
9
10
2
4
16
3
5
18
13
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
14 0.66
2 -0.57
3 -0.68
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
4 6 7 8 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
043540F400000001

> <PUBCHEM_MMFF94_ENERGY>
42.2379

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.787

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17472127385257130181
10062212 137 18262234396667678082
10353120 184 18263922305486713011
11206711 2 18413102879201844757
12138202 97 18266181625719412367
12423570 1 16970537305773792531
12491281 212 17967538930456126140
12897270 3 18411135874348417506
13299463 15 18202287991469964034
13380535 21 18269565944169250699
14251745 187 18341322387748258857
14614273 12 18412832364939443025
14817 1 13314989266082513017
15502708 8 18410581673227560389
15775835 57 17823428089024603412
16945 1 18334289907092209266
17134986 127 17758108207720861829
19868273 325 18337391659691129137
20361792 2 15051730872171454416
20511035 2 18054762036783944906
20645476 183 18044659689566711739
20671657 1 17974564702409845312
20871999 31 18342173324196867485
21501502 16 18337665304715761843
21524375 3 17753330872420988073
22802520 49 18272097054333065582
2334 1 18342173410080272192
23402539 116 18195234740779579006
23557571 272 18190179173013444566
23559900 14 18129944452454816306
238 59 16526907999293091389
25 1 18123194493724624168
2748010 2 18200582687663991856
353137 74 18260542376604331457
7832392 63 18262521390408468572
81228 2 18339066173325190225

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
4.9
2.82
1.12
2.75
0.44
0.02
1.21
-1.84
-2.43
-0.42
0.21
0
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.582

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$