4235
  -OEChem-04232410093D

 35 36  0     0  0  0  0  0  0999 V2000
    6.7443    0.4910    0.9845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.3426    0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.4493   -1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -0.2280    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.5855   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    1.1261   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.9554    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1762    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    1.0472   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -0.9858    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.5005   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -0.4132   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.1884   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -1.2812   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    1.1066   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -1.0697    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    1.3179    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.2298    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.6689   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    1.7096    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -0.4691    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -1.9849    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.3539    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.1943    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383    2.0551   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    0.5573   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936   -1.5453   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947   -1.4753    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.0460   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    1.5404   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.3785    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -2.2992   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.9808   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -1.9271    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    2.3361    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4235

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.28
11 0.3
12 0.54
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 -0.56
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
5 -0.73
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 13 14 15 16 17 18 rings
6 2 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000108B00000002

> <PUBCHEM_MMFF94_ENERGY>
35.721

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410284848918747848
10354089 29 18343301475141060272
106641 1 18342455992873663130
10688039 33 18334294240915593212
11045977 3 18335704965856942778
11287383 113 18409169921998971561
11315181 36 17530968003594693597
11724838 91 18130219453876419718
117890 112 18272653411643796745
12107183 9 17615404762388675089
12236239 1 16343982494381454637
12507557 5 18342738533134359257
12596602 18 18259982673941566184
12670543 26 9655584019384036648
12916748 109 13254797940802265407
13403585 85 18335136479928456293
13533116 47 16271932563203811342
13631057 29 16772936143375232383
14251752 14 9655582902719140840
14251764 18 17748826341339179960
14341114 176 18411703166814202060
14528608 73 12319733661464448601
14848160 23 18113899364394365707
15183329 4 9007068962845313271
15188451 53 17386288813251196971
15348495 7 18261113031766044457
15475509 35 16951106397955808744
17834072 8 8862946078251282008
17844677 252 18113625581593825813
18222031 100 14779264220228995118
19489759 90 17748826315648633865
19784866 140 11169906186688449693
20281389 69 15410896245479255106
20369508 70 12613038314212461254
204376 136 17632579353200494335
21150785 3 14405177391874589317
21267235 1 18340487765204653062
22224240 67 18202278130151472238
23402539 116 18040712576373131693
23402655 69 9799695887096751372
23559900 14 18260268555227778120
23590187 198 16226048907609596579
239999 70 18409173186564915950
26918003 58 18333732420448068457
2767999 5 16988561307645447257
300161 21 17846493738129905159
351380 180 18407760339370365785
351380 3 14273454786095708297
3545911 37 18202002131753539902
4214541 1 18187085036098792333
4340502 62 18259981579078502146
5104073 3 18268713818178173665
542803 24 14764628611902758993
559249 180 16660361485602591283
5924683 9 18339361997935855679
59682541 35 18341330110331221954
59755656 520 15410890756110377948

> <PUBCHEM_SHAPE_MULTIPOLES>
350.6
16.89
1.35
0.97
4.62
0.05
-0.05
-1.2
5.72
-0.02
-0.05
-0.11
0.16
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.826

> <PUBCHEM_SHAPE_VOLUME>
203.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$