323616
  -OEChem-05102422253D

 32 32  0     0  0  0  0  0  0999 V2000
    1.0547    2.9776   -0.5515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.9782   -0.5503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    2.0385   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.0391   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -0.6134    1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.6152    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.4852   -0.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.4860   -0.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.3056   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.3060   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3251   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -1.3256   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.1022   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.1027   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.3675    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -0.3676    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.0130    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.0125    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.1655    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    0.1666    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.2956   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -1.2972   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    1.4587    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.0425   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -1.4589    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.0410   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -1.2570    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.1080    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    0.2438    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    1.2582    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250   -0.1073    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -0.2413    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
323616

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
8
3
9
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
10 0.12
11 0.15
12 0.15
13 0.54
14 0.54
15 0.06
16 0.06
17 0.57
18 0.57
2 -0.14
21 0.37
22 0.37
3 -0.57
4 -0.57
5 -0.57
6 -0.57
7 -0.54
8 -0.54
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0004F02000000001

> <PUBCHEM_MMFF94_ENERGY>
63.5639

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18343303683418921297
10493431 412 18272088309537181143
106641 1 18338516446948098595
1100329 8 18266741457463279617
11132069 177 18343588438664073247
11796584 16 16225765216482515715
12251169 10 18410574015216222327
12390115 104 18130236943210628296
12553582 1 18335126618667239828
12633257 1 18410574023806156927
13140716 1 18194401314706817085
13288520 33 14923941245608573755
13540713 4 18122344566777447038
13540713 5 18050567644557345383
13551218 46 18336259042735517322
13583140 156 17168408416016140375
13862211 1 18408598188579188087
14022347 108 18263381242966356686
14178342 30 18196099837087275889
14251751 18 15792312491295777409
14466204 15 18339362955492055873
14576447 43 7925629948061559713
14787075 74 17603867836092077906
14790565 3 18338532909643094996
14955137 171 18336838558335035916
15048467 5 17346598573206329259
15209294 21 17846782883928691017
15295992 7 17131257086924910346
15375462 189 17968365815177625872
15475509 35 16877657998079450801
16945 1 18410575106137915934
17980427 23 17774432918550867877
1813 80 17313387778057319390
19784866 240 15357701859667893323
200 152 14273454773347891356
20028762 73 18128822026707862879
20261772 1 18409444800053679994
20510252 161 18271520893218776672
20600515 1 18272376412081232260
20739085 24 18195829382906397863
20871999 31 8430328943131351038
21029758 27 18113899372953054932
21267235 1 18187366507070361106
21501502 16 18050568744068973007
21637258 2 15647046101127857689
22182313 1 18266458698291348239
22224240 67 18272645766290741131
2334 1 17834113430421805013
23379529 103 12109799564436386329
23402539 116 18342163492731721631
23402655 69 9222962439357550195
23559900 14 18200891677050572756
23622692 88 18410856589704560774
23845131 108 17333093023049736096
25147074 1 18122344837360386695
26918003 58 17240483615267270345
2748010 2 18122344583957316263
2838139 119 15123502592975177752
33382 64 15719386209799135640
4072396 5 18334573517200474083
465052 167 17968387826610737339
5104073 3 18266741474643149464
58807428 26 18411132533049042802
59755656 520 17846776308344706950
69474 34 18411416241150050649

> <PUBCHEM_SHAPE_MULTIPOLES>
381.89
10.74
2.35
1.13
0
0
-0.36
0
-6.48
0
0.85
0
0
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.576

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$