9584035
  -OEChem-04192404023D

 33 36  0     0  0  0  0  0  0999 V2000
   -2.3456   -1.6951    0.2183 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -1.1875   -0.7767 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    2.1004    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.0356    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -1.9116    0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.3989    0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.4505    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.2636    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -0.1157    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.8430   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    0.0498   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.1025    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    0.8863    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    0.0147   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826    0.2451    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4068    0.1755   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    0.4058    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    0.3710   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -0.0362   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.3729   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    1.1175    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    1.0652    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -0.1324   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.9029   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -0.1358   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.2760    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835    0.1486   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635    0.5583    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517    0.4963   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.3633   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    1.9677    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920    1.8654    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -0.4382   -0.7718 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 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9584035

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.15
11 0.05
12 0.17
13 0.72
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.05
2 -0.08
20 0.47
21 -0.15
22 -0.15
23 -0.11
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.06
31 0.15
32 0.15
33 0.15
4 0.06
5 -0.13
6 -0.06
7 -0.51
8 -0.09
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00923DA300000001

> <PUBCHEM_MMFF94_ENERGY>
62.4591

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240482519929309994
10299344 5 17346599668633927836
10319688 140 18267304219225344698
106641 1 13334743435774345677
10835480 77 18270678800914933008
10968037 39 18410855469187601391
11315181 36 16271928233844738403
11524674 6 13110957639382116261
12011746 2 18408319982246363925
12091667 2 16877943850154985555
12166972 35 14117794743176996922
12236239 1 17704071789729507753
12516196 113 17060337422928701040
12838862 33 18335966632360224432
13288520 33 15985100826019190317
13533116 47 18059575742373328466
13668630 136 14764352643665063332
13885169 127 15913333463594527513
13914758 101 16200160871488601827
14123256 10 18334857207921386716
14251764 18 17703791418253495424
14251764 46 18410856555344828793
14933364 13 15936410039497784268
15048467 5 15647051560136785638
15183329 4 18201999915255301782
15198563 99 18263082124191090156
15419008 47 17749382672411389436
15461852 350 15647049400792135355
15849732 13 17894914039862973830
18006028 8 17917993871462509224
18681886 176 17561071541041448971
19489759 90 15410898457587833387
20281389 69 17822006506436454300
20735858 18 9223231849349237164
21150785 3 17703788136893200319
21236236 1 18341615863011580049
21267235 1 18342176704937301431
21521721 280 18412546535256356120
221357 26 18202563969606227152
2215653 11 18201720669846327902
22224240 67 11530484441223367256
23035841 295 17632576041564138471
23198884 109 17561084709216006171
23402539 116 16917347031000578217
23536379 177 16558752303958392635
23559900 14 18200024174422453880
23569943 247 17986396581207268486
23576562 1 18115580595404679693
3004659 81 18335422353684543754
3009799 131 18410291415211495540
335352 9 18410293635456198333
3545911 37 18260830397069061642
4073 2 18263085564960306402
4325135 7 18060420210083938908
4339292 15 17241052132453616323
4340502 62 16008745806094139850
4463277 17 18410576179948532168
5758199 1 18411984650449568963
59755656 215 18335139761309681902
59755656 520 18411412929973034255
6081469 158 18113902625123961022
6669772 16 18409451345336991279

> <PUBCHEM_SHAPE_MULTIPOLES>
455.23
21.85
1.44
0.95
12.09
0.22
0.18
-3.33
3.92
0.97
-0.13
-1.28
0.03
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.411

> <PUBCHEM_SHAPE_VOLUME>
250.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$