61148106
  -OEChem-04162402233D

 35 37  0     1  0  0  0  0  0999 V2000
   -6.4609    1.4168    0.5332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    1.1831   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.2325   -1.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -0.7616   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -0.9417   -0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0131   -1.2925    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.4804    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.1065   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.0347   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -0.3094    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    0.8616   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    0.4703    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    1.0497   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.2563   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -1.1188    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.1234   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915   -0.6015    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.6008   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.6407    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.7780    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.8543   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -1.0268    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3579    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    0.2472   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.7706    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.3033   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.7741   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    0.6239    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    1.6457   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.8576   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -1.2714    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -2.8891   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -2.9526    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -3.1296    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.7178    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61148106

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.12
15 -0.14
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 0.18
24 0.4
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
35 0.15
4 -0.55
5 0.43
6 0.14
7 -0.14
8 0.1
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 14 15 16 17 19 20 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03A50BCA00000001

> <PUBCHEM_MMFF94_ENERGY>
70.853

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261117382889856801
10366900 7 16988561286555758747
10912923 1 17968094269769748950
11045977 3 18131629010645544368
117890 112 18343582919551989449
11796584 16 10954001673202479752
12107183 9 17611736812957225720
12236239 1 18040152928695809187
12596602 18 17603307063650250025
12616971 3 17458062685553641430
12730499 353 16774083977057445982
12969540 114 16773789286139330684
13533116 47 17844813590137529783
13685833 64 12973889199447248153
13862211 1 8214130838670943057
14251764 18 18334297574621649729
14341114 176 18411420587972861320
14341114 328 18260265261367429976
14347332 77 9295292720731983729
14528608 73 14764341635083634681
14848160 23 13840261498524542024
14849402 71 17896038914259901228
15142383 8 16515676707131991957
15375358 24 18131634469791791455
15788980 27 15719387339090612847
1601671 61 18343585144461216612
17349148 13 16877660175680330594
17980427 23 18336264634629443405
1813 80 16443633402160308950
19050596 39 18040716978181996262
19377110 9 17967822694650412323
200 152 16153418459091385838
20511986 3 17968641796316158393
20645477 56 18342460327133760065
21033648 29 17274812575736298658
21065198 48 18260824908206579834
21150785 3 15195277638806461325
21421861 104 17751070324001482098
21424621 283 17630903612355761137
21859007 373 17243847970893857317
220451 1 17530686524117332794
221357 26 14549019858000695672
23402539 116 18334852857156621151
23503953 91 18261108577789876055
23557571 272 18130801065383607893
23559900 14 18200326428593322134
268830 7 17894908585286182316
26918003 58 15936412238526450705
300161 21 18408601448875798183
34797466 226 17703518799573449300
34934 24 18411980243866026383
3545911 37 18343306937505946140
4340502 62 17167869642728845689
465052 167 14129051505363650248
4990 188 7853580123339590016
5104073 3 18040999599909752792
542803 24 18040999548380492758
573450 72 18260543446172611379
5758199 1 17676488398107438096
67856867 119 18115592697932007413
960060 61 12319738085760818088

> <PUBCHEM_SHAPE_MULTIPOLES>
397.63
14.54
1.73
1.09
2.78
0.55
0.1
-5.35
3.4
2.11
0.03
-1.47
0
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.377

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$