23318
  -OEChem-10231900403D

 38 42  0     1  0  0  0  0  0999 V2000
   -4.4692   -0.2216    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    1.4512   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -1.3642   -1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.6536   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    3.0993    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -1.9907    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.1992   -0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -0.9007   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8477    0.1027   -0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5398   -0.0184   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.9917    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -1.2478    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.2952   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.3084   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.7174    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.3444    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    2.3396    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.0433    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    1.2953    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.9367    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.4066    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -0.9700    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -2.0341   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    3.7420   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    0.0505   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -2.7337    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -2.5301    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.7702    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.8936    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    3.3614    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -1.8054   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    2.0013   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    1.8391    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.4464    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    0.6681   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    4.5200   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    4.2212   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    3.0443   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23318

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 -0.14
12 0.28
13 0.08
14 0.08
15 0.03
16 -0.17
17 -0.15
18 0.08
19 0.14
2 -0.36
20 0.03
21 0.06
22 0.49
23 0.71
24 0.28
3 -0.68
30 0.15
31 0.4
4 -0.23
5 -0.36
6 -0.57
7 -0.57
8 0.42
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 20 anion
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 8 9 11 12 rings
5 16 19 20 21 22 rings
5 2 8 9 10 13 rings
6 10 13 14 15 17 18 rings
6 4 14 15 16 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00005B1600000001

> <PUBCHEM_MMFF94_ENERGY>
88.14

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341048510705656486
10967382 1 18411978044584015556
1100329 8 18051130595276118432
11578080 2 17241306054228660076
12236239 1 17704352191323356887
12553582 1 18410849945490581894
12596599 1 17632306716976321823
12633257 1 18265353835825729715
13132413 78 18341892974169265925
13140716 1 18124034786821955363
13224815 77 18412261731326692674
13544653 18 18408884040185355078
13583140 156 16953063652268440200
138480 1 18410292527787808468
14223421 5 18195807371420649318
14787075 74 17969227909376672122
14790565 3 18050015681542697684
14955137 171 18269854119358240040
15042514 8 18121501246097144784
15196674 1 18411697664850371568
15927050 60 17691977376794077756
16945 1 18339077193825948247
18785283 64 18044669825674095761
19591789 44 17544767080301858988
200 152 18059564802737736615
20261772 1 18273214209517980782
20642791 178 18262245520390777756
20645477 70 18190728929228298365
20739085 24 18339093635193132392
21029758 27 18335707143474167388
21267235 1 18340211803689441046
221490 88 18262523705305800032
2334 1 18339920411722622390
23366157 5 17969218022267303364
23402539 116 18342163467568507510
23559900 14 18338228263886663864
2748010 2 18269550533636682180
335352 9 18339078173152767301
34934 24 18339071576014025733
350125 39 18192997238501026661
458136 41 17903371637965360129
5104073 3 18340200779178013808
7364860 26 18338799038743464900
81228 2 18051417270693249217
8809292 202 18333453135962824611
9709674 26 18196372524449953798

> <PUBCHEM_SHAPE_MULTIPOLES>
452.82
7.94
3.4
0.94
0.3
1.6
-0.02
-2.95
1.44
2.02
-0.4
-0.83
-0.21
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.573

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$