63257393
  -OEChem-04232410263D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.6878    3.3553    0.8148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -0.2433   -0.3706 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    1.8355   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -2.0948   -0.0277 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4554   -2.8362   -0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.0758    0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.9261   -0.3098 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.0097    1.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.7827   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.0084    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    0.9571   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -0.4549   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.9622    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.8095    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.6659   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    0.8630   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.0447    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.5986    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.3610    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.7807   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.1732   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.5962    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.2424   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -1.6422    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.6267   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.3886    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612    0.2326    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    1.4585   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -2.6417    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -2.0691    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
63257393

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.12
11 0.54
12 -0.15
13 -0.15
14 0.18
15 0.13
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.19
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
4 -0.52
5 -0.52
6 -0.55
7 0.91
8 -0.9
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 8 cation
1 8 donor
6 10 13 16 17 20 21 rings
6 9 12 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03C53B3100000001

> <PUBCHEM_MMFF94_ENERGY>
76.3039

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632003153188490449
10369192 42 17199080552048138960
10595046 47 18408608067663332124
10616163 171 18412829079337512543
10912923 1 18334297544087484344
11045515 52 17967811656701247117
11046707 91 18411417328192975157
11056379 131 18342185414192195461
11265709 11 18340488971504686417
11578080 2 18116692153941986797
12107183 9 17615688428078320480
12236239 1 18260553311680835237
12523318 42 18200864106700385995
12553582 1 18270954765000151439
12596602 18 18272652351134995624
12616971 3 17968102992758779756
12633257 1 17989216923337494017
12788726 201 18340216257960566483
12839892 36 18272931596269662903
13167823 11 18335703823543412858
13675066 3 17417807301829650380
14576447 43 18187644721971884238
15042514 8 18341899571982590545
15099037 37 18201721747487532597
15250474 111 18335975398605331818
15537594 2 18187655673568790002
17349148 13 17748828514355372016
17357779 13 15936406745373926340
17780758 139 18268699537643990330
17804303 29 18201720673867151105
17834072 33 18334580148556256092
17857418 61 18334009488941307690
1813 80 17604164618136845110
19377110 9 18334849537864235376
200 152 17967253091560696632
20281475 54 18335134272219813912
20645477 70 15719669862714382712
20681677 274 18343012319956274976
21033648 29 15841263740706151576
21054139 6 18260547853389565578
21065198 48 18335985281472142592
21267235 1 18337400430204420511
21650355 55 18272088288743041249
21728266 224 18412260636273322213
22646028 1 18333448729405227112
22646028 28 18333450936902437642
2297311 6 18059586779695337868
23366157 5 17978232987234677409
23402539 116 18408040710413861428
23557571 272 17631744755023984488
23559900 14 18342729745589314129
23598288 3 18268418053850790668
25147074 1 18264789786260719597
335352 9 18413387653821325285
351380 3 18337110167598281599
4214541 1 18411983533309893012
5104073 3 18273495688726291088
559249 180 18335135367837478951
573450 72 18410854322009496248
5924683 9 18412259519624088249
602551 16 18131067156083220382
67856867 119 18336266838164534420
7495541 125 18131349735219785400
7970288 3 18196931282911589359
90127 26 16128651917000332960

> <PUBCHEM_SHAPE_MULTIPOLES>
394.22
12.33
2.71
1
8.66
0.2
0.04
-6.25
0.93
-3.67
0.25
0.58
0.06
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.62

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$