60193456
  -OEChem-04262423373D

 49 52  0     1  0  0  0  0  0999 V2000
   -4.5261    0.5870    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    2.3781    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.5733   -1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    0.3635    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.5042   -2.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.3851    0.9069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3081    0.6113    0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0310   -1.0909   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -0.2000   -0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2725   -1.8819   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -2.5035   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.0293    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.3799   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.4129    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    0.1905   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    0.8565   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.6233   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    1.5763   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.4328    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    3.3432   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    2.8198   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -1.6033   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.4940    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -2.8352    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -1.7260    2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.8966    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -2.8236   -2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    2.3572    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.0330    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.9151   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.2819   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -2.2236   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.6569    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -2.6730    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -3.2603   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.4425    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    1.7169    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    3.0631   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.3773    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.1837   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    4.3088   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    3.3797   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    0.4082    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.7866   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.7738    3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -3.8552    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -2.6115   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -3.4792   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -3.3054   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193456

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
21
16
38
35
10
24
31
20
32
22
11
28
15
5
34
41
12
13
27
33
29
25
2
39
7
17
26
14
36
30
4
6
18
23
37
3
8
19
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.2
11 -0.2
12 0.63
13 -0.11
14 0.28
15 0.38
17 -0.15
18 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.15
39 0.4
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
6 0.22
7 0.11
8 -0.1
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 9 rings
6 13 16 17 18 20 21 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
03967AB000000001

> <PUBCHEM_MMFF94_ENERGY>
89.1162

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17022902367585818164
11421498 54 17986973996551617889
11578080 2 17385997322004460340
12107183 9 18191865614093758369
12156800 1 13574622401394590992
12363563 72 17897156923540875730
12553582 1 17972333814850148178
12596599 1 18197502822376856019
12788726 201 18130799983611012195
13009979 54 18201445718487213858
13083527 12 18115007655199221008
133893 2 18187380825916748348
13583140 156 18058429054529361097
14251757 17 13623831396451816479
17138139 8 17550946331260359671
17818456 19 18127418847922597945
17974551 9 16124431823547989922
1813 80 18264774259399569338
18681886 176 18129382777399858652
18981168 100 10662658639650916516
20600515 1 18049985723955085528
20626108 58 18264187210706494891
21033648 29 14979963583958831835
21421861 104 18338812168837946331
21731516 1 17899428493173225482
21756936 100 15694289930616747594
23559900 14 18059304158215586663
238 59 17895482556130966256
3004659 81 18413107264880658999
3797600 57 18126569152507898014
392239 28 17413551229678687370
394222 165 18119807160592814304
484985 159 16743649241792969138
57527573 199 15389186778925016427

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
7.69
3.85
2.5
9.55
0.14
0.54
4.31
0.3
-3.51
-0.46
-0.49
-0.05
-2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.92

> <PUBCHEM_SHAPE_VOLUME>
288.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$