41093799
  -OEChem-04242403013D

 62 65  0     0  0  0  0  0  0999 V2000
   -5.1471    0.5503    0.8376 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357   -2.3899   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.3551    1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    1.2614    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    2.5599    1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    2.5534   -1.6371 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6881    2.7630   -1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166   -0.7439   -0.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6491   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -0.1646   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -2.1442   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455   -1.0713   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483   -2.9700   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.0570    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.6236    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.4437   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.3754   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    0.1904    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -0.1699    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -0.3578    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.2978    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.6366    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.1176    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -1.0971    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.2771    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.7271   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807   -0.3464    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -1.4970   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9096   -0.0525    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2714   -2.3833   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    3.4299    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.1528   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091   -0.9462    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5964   -2.0971   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    4.4212   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281    0.8369   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309   -0.0735   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -2.1425   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -2.5811   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.6910   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637   -1.1212    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513   -3.0449    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5563   -3.9851   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.4243    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -1.0117   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.2380   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.3419   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.4331    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    1.9810    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -1.9852    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -2.2870    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.6974   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    0.5261   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1611    0.8442    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383   -3.2853   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    2.8638   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    3.9621    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9442   -0.7376    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3871   -2.7806   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    4.9990    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    3.8996   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    5.1119   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 22  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 26  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 33  1  0  0  0  0
 29 54  1  0  0  0  0
 30 34  1  0  0  0  0
 30 55  1  0  0  0  0
 31 35  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 33 34  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
41093799

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.08
10 0.3
11 0.3
12 0.28
13 0.28
14 0.57
15 0.34
16 -0.09
17 0.14
18 0.08
19 0.03
2 -0.56
20 -0.18
21 0.08
22 0.33
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 0.04
28 0.23
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 0.91
33 -0.15
34 -0.15
4 -0.57
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.9
7 -0.9
8 -0.66
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 6 7 32 anion
5 1 9 22 27 28 rings
6 18 19 21 23 24 25 rings
6 2 8 10 11 12 13 rings
6 27 28 29 30 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02730AA700000001

> <PUBCHEM_MMFF94_ENERGY>
100.6528

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.049

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18040436594559411003
10299344 5 18202004325960121499
10533779 1 14708075309856858198
10670039 82 17458061526408213964
12082328 90 18059575750387782520
12373685 5 9871752360803096245
12592606 108 18202565094460468571
12838862 33 12607406560004871467
13383665 225 16950840276933416351
13383668 254 13407366114681239165
13673619 4 18335417971884355153
13690498 29 18335132072874915885
14118638 360 16950558836137193002
15131766 46 16698342078463973705
15183329 4 17458345205135813274
15198563 99 17822580391783333308
15320294 125 16630524033826927780
15849732 13 17346598595071497313
16628084 112 18196089946384735366
18603816 31 16988269945691419359
18643901 69 18408605855570558495
20105231 36 18409172138746344667
20771845 65 17918275372668168304
21057603 130 17489582382088953062
21267235 1 18272370893290512587
21403212 168 13686303469920222543
21792965 96 18264781978210765413
23569917 315 18268429226369957279
23576562 1 17751085918806245687
24771293 8 8790887389150415371
255183 451 18409448111289446740
4073 2 9151168770997054393
4098825 35 18261957332616943006
4173938 306 11887676126381197707
4258327 124 13334750028306929026
439807 62 18272373062370777054
46194498 28 18335413625588636772
54039377 194 18202285805273639970
6058803 2 13971392652472454449

> <PUBCHEM_SHAPE_MULTIPOLES>
678.96
27.85
3.46
1.55
12
3.25
-0.51
-24.99
-4.95
3.3
-0.95
-0.56
0.59
1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1434.603

> <PUBCHEM_SHAPE_VOLUME>
381.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$