60949044
  -OEChem-06192423243D

 30 30  0     1  0  0  0  0  0999 V2000
    3.1505    0.0735   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -0.5129    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    0.7160    0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.4573   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    0.6529    0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2958    1.9877    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    0.4843    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    2.1864   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    2.0071   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.1564   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -0.9433   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.4490    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0842   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.5047   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.6439    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    2.8067    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.0542   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    1.2246    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.5029    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    1.4646   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    3.1867   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    2.1074   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    2.7879    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -0.8536   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.5348    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.6964   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -2.5946   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -2.8051   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -3.4565    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -2.4660   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60949044

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.62
11 0.57
12 -0.14
13 0.06
14 -0.3
2 -0.57
24 0.37
25 0.15
29 0.15
3 -0.66
30 0.15
4 -0.73
5 0.3
7 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 4 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A2023400000001

> <PUBCHEM_MMFF94_ENERGY>
22.4321

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17688291409495065954
11322862 65 17834958564222072135
11769659 78 18343579646644335635
12553582 1 18410855481656194071
14128692 85 18271531999582042033
15757776 16 18337952393604930118
16945 1 18262525908555574528
20291156 8 18413109476303682207
20645477 70 17973993253191314591
20653085 51 10953745460817040256
22889148 1 17027384891439337764
23402539 116 17821725005916741160
23552423 10 18267021854783020123
23559900 14 17763730011375463058
6338986 31 18410000031544753442
81228 2 18187921729629239025

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
5.26
2.73
1.07
0.89
0.14
0.04
4.16
-0.59
-0.18
-0.73
0.08
-0.07
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.33

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
