46883473
  -OEChem-05092408143D

 43 45  0     1  0  0  0  0  0999 V2000
    0.4478    2.4886    1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.8586   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    1.3809   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.3857    0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -0.1733   -0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6688    0.3724    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.0664   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    1.3079    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    2.4236    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.2241   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.8485   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.9464    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.6185    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.7788   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -2.5677    1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.7279   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -3.1223    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.7869   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    0.2641   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.7242    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.3064   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    0.1331    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.9494   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -0.4432    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.7630   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    1.7301   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.7776    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.7484    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    3.0326    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    3.0883    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -1.1549   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.7405   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -0.1662   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.2725    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -1.4885   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -2.8848    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -3.1586   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    1.3557   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -3.8627    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.2949   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.0810    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -0.7288   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.0527    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46883473

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
12 0.69
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.66
20 -0.15
21 0.16
22 0.16
3 -0.55
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
5 0.14
7 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 4 acceptor
6 10 13 14 15 16 17 rings
6 2 5 6 7 8 9 rings
6 4 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02CB629100000001

> <PUBCHEM_MMFF94_ENERGY>
72.1222

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17843955073657109024
10759866 29 17749965452718562094
12035759 4 18057581258234102941
12553582 1 18334579040370577164
12592029 89 17967806094913120853
12788726 201 18201175294282806680
13140716 1 18267590280957069545
133893 2 17610036998266980991
15163728 17 16517630466306421759
15209289 33 18342460326453518473
15415430 2 18411980294920148724
16752209 62 18262503840971240724
16945 1 18114179743896057085
17977361 122 18336539430800041778
20600515 1 18411423942590837020
20645476 183 17603581958547028718
20691752 17 17825404984960808095
20905425 154 18125722279472644703
23419403 2 15980013582769787783
23559900 14 18410574029198642836
23728640 28 18411701014793370650
35225 105 17023194875938088571
465052 167 17387154098932236409
598444 67 18116437131657606911
81228 2 18340199807998757544
90525 40 18041559144054438580
9709674 26 18200590427427096052

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
6.82
3.19
1.63
6.62
1.32
0.15
-1.2
0.75
-1.36
-1.18
-0.41
0.31
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.262

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$