22828618
  -OEChem-04262408143D

 37 38  0     1  0  0  0  0  0999 V2000
    1.0381    2.1055    0.2561 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -2.0858   -0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -1.4724   -1.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.5965    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.0842   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.2070    0.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    0.5552    0.4579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1440    0.5939    1.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6069    1.6346   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.5343    0.7294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6823   -1.1666    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -0.2565   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9276    1.1380    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.1232   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.9057   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.3853   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.3324    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -2.5997   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.7707    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.1473    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.4093   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    1.8575    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    1.6367    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.3478    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    1.8556   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.1835   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.9642   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    3.6237   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.6695   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    3.4236    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   -0.3701    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.5232   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    1.2682    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.2672   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -3.5126    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -2.8072   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   -2.2680    0.0751 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 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22828618

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
9
5
8
11
13
7
6
2
3
12
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.05
11 0.58
12 0.28
16 0.66
18 0.28
2 -0.57
3 -0.68
34 0.4
4 -0.43
5 -0.57
6 -0.59
7 0.36
8 0.44
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
3 9 14 15 hydrophobe
4 6 8 10 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
015C564A00000001

> <PUBCHEM_MMFF94_ENERGY>
64.2878

> <PUBCHEM_FEATURE_SELFOVERLAP>
39.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17845662451699884248
10948715 1 17902792955420068213
11132069 177 18410296891363239968
11206711 2 18338508647303507788
12138202 97 17972025951414990173
12173636 292 18048872996539360540
12423570 1 13936286676674636553
13024252 1 15864077537530514585
13299463 15 18341039710291052780
14181834 199 17468178385850090703
14251745 187 18341606010371797026
144361 1 17967810586916292485
14614273 12 18263357001906907798
15001771 113 18341617074302588209
16945 1 18335691715882880073
17357779 13 18270102639035395959
18186145 218 18129668470334750994
19868273 325 18334013903888028597
20525323 117 17894917265589270896
20645477 70 17542492186982572159
21501502 16 18046896091875148594
21524375 3 17029932408336446996
22112679 90 18121248547375040889
22802520 49 18056762023012848470
2334 1 18120366816216356265
23402539 116 18187354468050365510
23419403 2 17983269793448993609
23557571 272 18334294292638972566
23559900 14 18055912088283864498
2748010 2 18193260013342689145
7364860 26 17762058039960724713

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
4.95
2.66
1.35
3.39
0.28
-0.08
-2.18
-0.47
-1.63
-0.46
-0.23
0.41
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.133

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$