3237092
  -OEChem-04192422193D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.1729   -2.5963   -0.2242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    2.6980    0.8979 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -0.8017    2.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.8914    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.4604   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    1.0404   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    0.5272    0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0897    0.1885   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    1.2465   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.1178    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.8476    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    0.0444    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.1624   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.1837    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.2306   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    1.1153   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.0919   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.0341   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.2537    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    1.3648   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.0539   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -0.8000   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.6741   -2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.2958   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.7095   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    1.9040    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.8416    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.8308    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -2.1634   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    1.9934   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.6894    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -0.1451   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3237092

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
24
7
14
12
17
13
10
21
8
11
9
3
19
25
28
18
23
20
4
16
29
5
6
22
2
31
26
15
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.41
11 0.66
12 -0.14
13 0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
2 -0.18
20 0.36
29 0.15
3 -0.65
30 0.15
31 0.5
32 0.15
4 -0.57
5 -0.9
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion
3 6 8 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
003164E400000001

> <PUBCHEM_MMFF94_ENERGY>
36.2044

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341614832229478309
11640471 11 18040441022396425846
12173636 292 18411981326076478909
12236239 1 18186515510249520017
12553582 1 18198897214001716471
12788726 201 18202006503983288049
13296908 3 15697997410014233825
13538477 17 18336540607542180362
14144814 61 18409730655617418769
15279307 12 18260831513955945394
15442244 35 18193837042167290778
15669948 3 18341044215870248775
15775835 57 18186802491110534213
16752209 62 18271240530622394633
16945 1 18272368681076354123
1813 80 17461429227593265138
18186145 218 17489868220029736955
19862831 5 18408328799751010204
20279233 1 16773793705834595374
20510252 161 18201726145634484865
20523700 14 18410292553198571966
20645476 183 18187928434320841543
20645477 70 17604141545462157106
20871999 31 18201725080456266893
21486144 27 15357698586881766651
2255824 54 17531246119754147826
23402539 116 18343579663740159869
23526113 38 17131286696329267334
23557571 272 17988644124691785649
23559900 14 18060421287820173084
23598291 2 18115307752826884386
2748010 2 16462201666730327369
2838139 119 16663431193334777709
3082319 5 18334296461196465353
312423 11 18187937114085353699
474 4 17313108609103486980
58051976 378 18343584062023781324
6049 1 16558750087628927632
633830 44 17604150311991100163
7615 1 18261107418265004240
77492 1 18186515488758865945
8030462 33 18334863822160531488
81228 2 17775012254184162985
9709674 26 18272941547840548726

> <PUBCHEM_SHAPE_MULTIPOLES>
336.87
7.98
2.3
1.34
1.75
0.08
0.06
-1.35
2.13
-1.22
-0.36
1.44
0.08
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.751

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$