119239
  -OEChem-10201916033D

 33 34  0     1  0  0  0  0  0999 V2000
    0.3270   -0.4299    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    1.3662    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    2.0338    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.6215   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    3.1467   -0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -3.0361   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.8119    0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.3383   -0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7365   -0.1579    0.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2017    1.8308    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5063   -0.9378   -0.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0637    0.9222   -0.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5638   -2.3509    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.6639    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    0.5806   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    0.0387    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -0.1347   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -0.6768    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -0.7635   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    1.5735   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.3313    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.8958    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.9554   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    1.0023   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    1.6920    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -0.4734   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    3.7070    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -3.9627   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.0785   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.1031    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   -0.1989   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956   -1.1664    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -1.3197   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
37
5
35
60
68
73
40
63
39
47
69
16
15
22
9
55
67
62
56
33
51
48
71
58
27
74
3
43
11
32
49
72
19
4
38
17
52
42
36
54
66
21
29
46
45
10
61
7
59
31
13
34
64
23
50
8
57
25
26
70
53
14
20
28
44
6
24
2
30
18
12
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.34
12 0.56
13 0.66
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
25 0.4
26 0.4
27 0.4
28 0.5
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001D1C700000001

> <PUBCHEM_MMFF94_ENERGY>
55.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410858793323509394
11471102 20 18411135874453945061
12236239 1 17632301207308441833
12553582 1 17832708972043189227
13083527 12 18045476670014733170
13140716 1 18196087982755427968
13862211 1 18339079294703746566
14251717 144 18411697711810116741
14787075 74 17702656804116875512
15375358 24 18040708191259033925
15375462 189 17989488524241984273
15635459 17 18260548918230030427
16945 1 18411700993212824568
19422 9 17632302276196207357
19433438 38 17968090898315243935
200 152 18273209824952262653
20291156 8 18199752449021257879
204376 136 18194400215411921864
20645477 70 18340758274433408399
221490 88 18336833004478423299
2255824 54 18341053028884839740
23419403 2 14711654068667576738
23557571 272 17312823762751366573
23559900 14 18113610158102047257
23598288 3 17632582617850515897
23598291 2 18130233636148548705
23728640 28 16246021175298239755
238 59 18118374402573867727
2748010 2 18193853741379893650
2871803 45 18410571777738773253
3060560 45 18337385049720760084
3323516 105 18334861619116725619
33824 294 18409166644865240627
474229 33 18338232786307878480
633830 44 18129116656556977277
7364860 26 18413107251394292442
77492 1 17632579357595460441
81228 2 17332232100932857289
81539 233 18261388996441982788
8272917 22 18411421722044934293
9709674 26 18334013895941893179
9981440 41 15546256301246317128

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
7.71
2.83
1.02
5.2
0.8
-0.06
1.01
-0.76
-3.34
0.21
0.97
0.09
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.391

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$