123979
  -OEChem-10201908403D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.6848   -0.8792    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.5760    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    2.4938   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.8061   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.2350    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.2984    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.0029    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.0718    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.1462    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.2368    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.3575    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.9291   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.9546   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    1.9576   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.8348   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    2.4332   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.3312   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -1.8570    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.5314    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.0913    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.5028    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.2249   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -2.5369   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.8539   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.2299   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    1.4538   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    2.6959    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.4864   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -3.5764    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -2.2535   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -3.3686   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    4.3791   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.0551   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  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
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123979

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
30
14
38
22
35
24
16
39
15
26
18
33
6
7
31
11
37
23
12
13
28
27
34
40
9
3
21
25
5
10
32
36
17
19
20
8
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.09
11 0.18
13 0.06
14 0.18
16 0.81
17 0.66
2 -0.65
3 -0.57
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.04
7 -0.18
8 -0.04
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 16 anion
3 4 5 17 anion
5 1 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001E44B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4956

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.788

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18334010635892988733
10989021 7 18410295855985945123
116883 192 18339072787548315615
12553582 1 18334581239161932379
13140716 1 18408889507737232801
13955234 65 17908423911480646291
14178000 29 18342177812295455207
14790565 3 17905615393173963833
15342816 4 18408602565610142606
15669948 3 18117558414474307770
16945 1 18120928417397462209
17539 30 18266170643461864261
1813 80 18341621437915832591
19141452 34 18201444640772442003
20388580 30 18340768264216381423
20645477 70 18047742982760755623
20671657 53 18335977666342256387
20871998 22 18339918341801534971
20871999 31 18334576811034429327
21452121 199 18338229470303190112
21501502 16 18337962289283712369
21728266 224 18115853128080651290
22213442 358 18410856555434545066
23114952 82 17752757198292580997
23402539 116 18262513694153985170
23557571 272 18270689649469247822
23559900 14 18196085539837232906
23566358 2 18262224638259284669
2748010 2 18336535084151155185
3057174 1 16965756049184816636
3071541 250 18337114582760884177
7364860 26 18123751117059245913
81228 2 18191596241780902464

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
7.49
3.52
0.91
1.52
2.26
-0.02
-8.78
-1.38
-1.03
-0.85
0.32
-0.29
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.677

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$