60351229
  -OEChem-04262414293D

 39 42  0     1  0  0  0  0  0999 V2000
   -3.5182    0.3114   -1.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    3.2256    0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -1.1546   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.7027    1.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -0.8732   -0.7847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.4837    0.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1036   -3.0102    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -3.4749   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -2.3603   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -1.0212    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.0984   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.3239    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.2687    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.4387   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    2.3055   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.0966    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -0.1192   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.5714    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.4104    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.3051   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.7714    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    2.5981   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.0282    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -3.4938    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -3.2600    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -3.5379   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -4.4518   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -2.2409   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -2.5189   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.7388    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.1777    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -0.1974   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.0035    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.7425    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    0.5562   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    3.4023    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    3.0282   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    3.3089   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    1.6863   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60351229

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
33
6
14
42
31
47
27
61
15
28
70
21
39
24
22
67
69
50
37
63
66
52
30
38
8
35
45
60
2
29
10
32
13
44
43
57
9
49
68
64
51
72
23
62
3
48
12
65
26
41
17
34
19
58
18
20
5
53
36
40
7
46
71
56
55
25
11
54
16
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.01
11 0.72
12 -0.15
13 -0.09
14 0.23
15 -0.04
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.01
22 0.18
3 -0.66
30 0.27
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 -0.57
6 0.48
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
3 4 5 10 cation
5 2 13 15 18 21 rings
5 3 6 7 8 9 rings
5 4 5 10 12 14 rings
6 12 14 16 17 19 20 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>
1

> <PUBCHEM_CONFORMER_ID>
0398E2FD00000001

> <PUBCHEM_MMFF94_ENERGY>
38.6556

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17548739224828857308
10498660 4 18410570699665052132
11640471 11 17822570512798739176
121448 382 18270389478404945656
12173636 292 18055639408313544641
128993 33 17765450746154943392
13140716 1 18266184018016228992
13149001 5 18050823784165782383
13681431 1 17763467617967438987
13994607 96 17096676294921708524
14081887 123 18340476850864319256
14142880 1 18263370200626875041
14790565 3 18340210687673716673
16945 1 18343024384550667851
17357779 13 17987788747594620007
17492 54 18187912981312983653
19868273 325 18267022932545862111
20465049 17 16763130384307563201
20510252 161 18409729564648519251
20600515 1 18193262203543868945
20715895 44 17318423429427372597
20775438 99 16684543336079019870
20905425 154 17690284132633604877
21524375 3 18120381947180665275
21623110 236 18194970866495386896
21756936 100 16880515599389052764
22956985 138 16604619853752399306
23402539 116 18341040908671863815
23419403 2 17619309501888599837
23557571 272 18271248338883715582
23559900 14 18341889706579959242
238 59 17180234514272074541
3178227 256 18262527004859256427
350125 39 17978798913088134387
394222 165 17534605042025123403
469060 322 17969523626380196553
57527585 21 17416945374755833280
6442390 28 17984447160428557425
81228 2 18338529619660592786
84936 31 16839097223255066723

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
6.34
3.68
1.62
8.24
0.02
0.08
0.15
1.3
-4.22
-0.27
0.12
-0.71
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.138

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$