32014
  -OEChem-05072406523D

 34 37  0     1  0  0  0  0  0999 V2000
   -2.5502   -3.6706   -0.1468 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    0.7614   -0.5382 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.5695   -0.6554    1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.4446   -0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    0.9615    1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.8174   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    2.0880   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.5454   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -1.0270    0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -1.0131   -0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.3633    0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    2.6385   -0.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    1.5896   -0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.4165   -0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9020   -0.4203    1.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9055   -1.6214   -0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0472   -1.5333    0.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5268    0.8718    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.2879    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -1.7686   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.2744   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    1.5088   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    2.4976    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.4746   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.2530    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.6127   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -2.5004    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.7508    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.8828    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -3.5646   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    2.3308   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    3.4221    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    0.7482   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059    2.4983   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32014

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.06
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.28
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 1.51
20 0.24
21 0.23
22 0.41
23 0.47
3 -0.56
30 0.4
31 0.5
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.55
6 -0.68
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 hydrophobe
1 13 cation
1 13 donor
1 3 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
3 11 12 23 cation
3 9 10 20 cation
3 9 11 19 cation
5 3 14 15 16 17 rings
5 9 10 19 20 21 rings
6 11 12 19 21 22 23 rings
6 2 4 5 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00007D0E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5763

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988637484798796937
10411042 1 17762056936228866127
10498660 4 18411415115947584369
10646746 165 18412823599364976432
10759866 29 18260544490034151034
11640471 11 17748829596286145285
12173636 292 18339633426846339581
12236239 1 17676483960630436624
12403259 226 18057324096766782042
12403259 415 18059014003341806352
12553582 1 18194113256242366491
12788726 201 17898850416119031258
13140716 1 17978788236300583803
14739800 52 17974556199113974360
14787075 74 17461442704820617483
14790565 3 18269280050336727249
16945 1 18411976988175340483
17357779 13 17770762800815022767
18186145 218 17703513280788257482
20510252 161 18342173337498208507
20715895 44 17609474057262925157
20739085 24 15177015459017232689
20871999 31 18341888624047838207
22182313 1 17843109561577544210
22393880 68 18343026588486394262
23114952 82 17916031152722355254
23227448 37 18335985345817654645
23402539 116 18410007780182570918
23557571 272 18270969045470849071
23559900 14 18341894061376201446
2748010 2 17837752775777387603
2838139 119 17898302847203100324
3472631 163 18259985976682005733
350125 39 18122343471861576819
4028521 119 18411699872337117165
474 4 17821454547140962540
56616090 163 18413111640882608359
633830 44 17313392244622814102
7097593 13 17899948592027607858
7808743 9 18407760339238899636
9981440 41 18333732450761130290

> <PUBCHEM_SHAPE_MULTIPOLES>
423
8.62
3.31
1.11
4.31
1.46
-0.25
-3.91
2.41
-3.54
0.39
1.09
-0.11
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.636

> <PUBCHEM_SHAPE_VOLUME>
240.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$