66772888
  -OEChem-04232405013D

 49 49  0     0  0  0  0  0  0999 V2000
   -2.1708   -0.6843    1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    1.3125   -1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -0.0470   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.0154   -0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -0.0462    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    1.3441   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -1.0534   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    2.3907    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -2.4598   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    3.7595    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -3.4234   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.3117    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.1608    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.4360    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.3320    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.4484   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -1.0139    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.5470   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.1349    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.9155    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.9765   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701   -0.7752    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -0.3846    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749    1.6801   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    1.2772    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -0.7059   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.0967   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    2.4792    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    2.0833    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.8337    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -2.4428   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    0.3154   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    3.7305    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    4.1091   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    4.4911    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -3.0938   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -4.4222   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425   -3.5014   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.1472   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.7711    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.9907   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.6276    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.4726    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    2.5312   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.7149   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    1.2648   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840   -0.4116    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -1.8548    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -0.5912    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66772888

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
22
23
8
31
26
28
20
21
19
4
9
29
25
30
15
13
27
17
7
10
6
18
24
16
14
1
5
12
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
12 0.62
13 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.28
22 0.28
3 -0.36
32 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
03FADF9800000002

> <PUBCHEM_MMFF94_ENERGY>
58.1271

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17916869007101675237
10595046 47 18410008870661262594
11056379 131 18272083920882548951
11089746 13 18260547836035220456
11796584 16 17988644030698546110
12236239 1 18410009936361758850
12616971 3 18187089451003276277
15183329 4 17530682096148391258
16988056 13 15744721896031210109
16992828 155 17897158014875065725
17844677 252 18131068272684845617
20645477 56 15574715806942628803
21033648 144 17168426081206137854
21033650 10 18197803053449315745
21054139 6 18338227262880520930
21315764 119 18057895649091142206
21521721 280 12679172856924782266
21709351 56 18040429997067852910
22224240 67 12391218389456042366
23081809 10 18187364325042501610
23402539 116 18411697677703579488
23557571 272 17560802108936979561
23559900 14 17417801842446377779
24771293 8 18187081785447099588
3545911 37 16298389071355800499
4015057 19 17604431919806101769
4169191 19 17241336909996504876
465052 167 16343986910525946902
497634 4 17458067088755125195
5104073 3 16950855803256398864
531348 171 18342458084860716571
633830 44 17895199853025906115
6700243 42 17701006415889110413

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
16.33
2.97
1.73
6.64
0.72
-0.69
-0.82
-2.33
-8.1
-1.06
0.96
0.12
-4.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.104

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$