37367
  -OEChem-04192412463D

 44 46  0     1  0  0  0  0  0999 V2000
   -4.2231    1.4987   -2.8874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.3880    0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.5978    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.8802   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    2.1658    1.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -0.6013    0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -0.5491   -0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    1.9584    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.7115   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.5304    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.6018    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1782    1.4781    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -1.7722    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.0345   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.5812   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    3.2046    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8933   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    1.6701   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.6756    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.0127    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.8368    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -4.1740    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.3874   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -4.0860    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.3364   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.0581    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.1438   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    4.0215    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.3738   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    3.1827    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    4.1794    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    3.0527    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    3.7550   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -0.7220    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.1057   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.7689    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -5.1468    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -4.9902    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -2.1539   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -0.6906   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.7530   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.6348    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    0.7234   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.7366    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37367

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.28
11 0.59
12 0.57
13 0.09
14 -0.15
15 -0.15
16 0.3
17 -0.15
18 0.18
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.78
24 -0.15
25 0.3
26 0.3
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.48
6 -0.7
7 -0.66
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 acceptor
6 13 19 20 21 22 24 rings
6 8 9 14 15 17 18 rings
7 5 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000091F700000003

> <PUBCHEM_MMFF94_ENERGY>
93.1548

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18190751834315755429
105312 117 17969222239697731300
10764073 3 15617284344394206739
107951 10 18124887754589953301
108634 29 17904444705922048119
121448 382 18126280844533930224
12293681 160 17984690130512568257
12293681 25 18128235973443853910
12643181 29 18118975681560088046
12714826 92 18334579091588223506
13149001 5 18339624733405563309
14022347 108 17534616320372301147
14114211 68 18045209450403568109
15163728 17 17244976035195692061
15463212 79 17749388148688966776
15775530 1 18054771047541150448
16752209 62 18041547131168198107
1813 80 17755303718625305147
19319366 153 17765154965138087361
20600515 1 18052571968788315087
20739085 24 17040908240342598641
21049683 271 17617114932772433940
21330990 113 18265358152256929137
21452121 99 18044064995752982169
22182313 1 18199455739980327296
22907989 373 18261402177628069159
23419403 2 18129663152680188801
23557571 272 18190455150796331592
23559900 14 18342177710149565846
2748010 2 18051672619811101097
3380486 145 17628901615332718720
394222 165 17317040238971321840
4409770 3 18407760335191819703
484985 159 18198363791747995474
57003041 14 18267876157810956930
57262259 84 18337404819270457583
57527358 35 15286472121162331769
57527585 103 17841466698296277726
59554788 281 17905566044268005217
59755656 520 18051718558717800744
621550 5 18122643887459550715
70634741 139 18337123336817012822
7237137 82 18262537982183111878

> <PUBCHEM_SHAPE_MULTIPOLES>
504.39
8.27
4.94
2.1
13.83
3.76
0.37
1.68
5.39
-6.53
-1.82
-0.42
-1.61
3.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.521

> <PUBCHEM_SHAPE_VOLUME>
280

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$