2446553
  -OEChem-04252400523D

 36 37  0     0  0  0  0  0  0999 V2000
    6.9291   -1.0308    0.6938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    2.4598    0.4497 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -1.5434    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.0093   -0.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -0.8214   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -1.1962    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    1.0350    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    0.2942   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -0.4553    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    0.6602    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.7237    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -1.5982   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -2.3871    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.5803   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.1464   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.7322    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.5737   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.1596    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.9911    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -1.3508   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    0.5853   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.7336    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.2249    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -1.1773   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -2.6336   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -1.5870   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -3.2967   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -2.5398    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -2.2608   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.9194   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.3943    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.9117   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.6023    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.3722   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -0.7682   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -2.4149   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  2  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2446553

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
25
2
12
21
8
23
10
7
14
20
26
18
9
22
27
17
19
11
5
15
4
3
24
6
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.15
11 0.1
12 0.14
13 0.14
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.2
20 0.35
21 0.15
22 0.15
23 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
4 -0.55
5 -0.14
6 -0.14
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 donor
6 11 14 15 16 17 18 rings
6 5 6 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
002554D900000001

> <PUBCHEM_MMFF94_ENERGY>
55.6146

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18272645796434808990
10498660 4 12685084921671155383
10670039 82 11819268949681637614
10803635 8 15864072061673896970
11046707 91 18341895168913345761
11370993 144 15697727995231707516
11578080 2 18340470253901288289
12633257 1 15984821588256308131
13103583 49 17632584850584299675
13583140 156 16987986194729921408
13782708 43 18266173926004256410
13862211 1 18113900442826971538
14178342 30 17417547825559528077
1420 369 18411420622010943530
14576447 43 18113901550733205546
14767858 380 17896058636653850340
15163728 17 11386365885682083640
15183329 4 11025790982392865888
15188451 53 17131825513146386703
15209294 21 10663811962808107424
15415430 10 18408886217976594580
15537594 2 18336552603375470810
17349148 13 17967821518251509352
17780758 139 17704072880577393731
1813 80 18337122201980328268
19377110 9 18130506431292234112
193927 3 18409740555474870470
19784866 170 13614524034954504712
19784866 240 18410013264887430263
200 152 17894917283101449424
20621476 21 17987252044867437830
20621476 91 17774708831934917178
21054139 6 18113901525301434314
21713013 43 17096084818122418243
22393880 68 16588016944076911473
23402539 116 18041283158478396832
235170 7 15864074277534415587
23559900 14 17749958880796555088
23598288 3 18341619179048202949
270888 7 9006791873341883235
2838139 119 10737290156013248286
314194 84 18187937161952473170
3472631 163 10881669235691212347
351380 3 18410858758842737534
3737641 26 18129385887067451278
4098825 35 13840259235240502489
46194498 28 16443916109739652263
5104073 3 17988373671117849017
559249 180 18412826855271966057
602551 16 17489872652372767446
6034566 193 11098114649644777391
6431902 208 18335420145275314466
7495541 125 17775560945299705592
76465 3 18410578400404523521
7808743 9 8718827574497570847
7970288 3 18338519741595079571
9953998 17 17917988339823817434

> <PUBCHEM_SHAPE_MULTIPOLES>
406.46
13.81
2.43
1.46
15.66
0.38
-0.29
-11.99
1.92
-1.28
-0.3
-1.07
-0.19
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.852

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$