307129
  -OEChem-06191318193D

 24 24  0     0  0  0  0  0  0999 V2000
   -4.5590    1.7595    0.1240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.6460   -0.1267 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.8016   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.8097    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    0.7625   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.5957    0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.1620    0.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.6841   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.1789   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.8112    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    0.9379   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -0.0522    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.8226    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.4837    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    2.2933    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.2856   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.4800    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -0.7849    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    1.6163   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.1510    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.8714    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    2.2850    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    3.2058    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.2474   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
307129

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.87
15 0.3
16 0.15
17 0.15
18 0.42
19 0.15
2 1.45
20 0.15
21 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.79
7 -0.73
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0004AFB900000001

> <PUBCHEM_MMFF94_ENERGY>
9.374

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 12175627277907954432
11031198 65 18131070394440659979
11127187 94 11383849172211649985
11132069 177 17967252009666709965
122479 349 18339921649063762680
12251169 10 17167579401444529292
12633257 1 16805322218809514336
13571099 52 18411140233729530535
14115302 16 16056023628945877583
14123255 52 18341891917712916472
14178342 30 17749402463952251155
14817 1 14420353809038744862
15342168 16 18410293635614979957
15775835 57 18343576369547508332
16945 1 17022908930258949183
17834072 32 18267302208805746608
1813 80 16912860843049846422
18186145 218 17917724525615548732
19765921 60 18201710765055839587
19786989 88 18199740363220676975
20671657 1 18267023860190271767
20871998 22 8790884068881667014
20871999 31 11815906664376766729
21524375 3 18342166817300217258
21618674 25 18334574616722820457
21731228 192 18260541264466225826
22096605 113 18340764841359100305
23557571 272 18042427818797120347
23559900 14 17750529372944442343
25 1 18131072640655951408
27216 239 18191301791528739976
305870 269 18335695049004452506
474 4 18412259510987018745
7364860 26 18192994807407261739
81228 2 17760370285407344338
90316 7 16660355996049182093

> <PUBCHEM_SHAPE_MULTIPOLES>
286.84
6.96
2.35
1.22
0.19
0.57
-0.2
-6.76
1.3
-1.46
0.24
0.04
0.16
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.821

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$