146152626
  -OEChem-06142410153D

 41 42  0     0  0  0  0  0  0999 V2000
    0.7453    0.6543   -1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.4831    2.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    1.6677    1.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    1.8207    0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -1.2845    1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -2.6205    1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -3.1442    0.5825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.7177    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.6817    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.2518   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    0.3329   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    1.8763    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    0.5576    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.2038   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    0.6010   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    2.7271   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.1851   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.9060    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -1.5492   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -2.0356    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -1.8506   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    0.6508    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2484    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    0.7758   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647    0.7521   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    2.8083    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.9415   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.6440    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.0871    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.2439    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    0.5848   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.4292   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.1521   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    2.8051   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    3.2444    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    3.2784   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -1.6308    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.6181   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -2.1094   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -3.2203    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -2.1177   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  3  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152626

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
39
66
19
26
60
51
54
16
71
64
14
10
78
24
69
52
6
47
35
23
21
49
56
74
15
20
18
13
63
42
62
27
25
73
72
48
75
83
67
45
41
36
59
40
37
17
43
5
82
81
11
33
34
22
50
7
9
44
38
70
61
29
53
2
65
57
8
30
68
12
80
32
46
79
55
3
84
28
4
77
31
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.06
11 0.09
12 0.3
13 0.18
14 0.57
17 0.2
18 0.11
19 -0.2
2 -0.21
20 0.14
21 -0.18
3 -0.21
30 0.37
39 0.15
4 -0.73
40 0.27
41 0.18
5 -0.71
6 0.57
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 21 hydrophobe
1 4 donor
1 5 acceptor
1 7 acceptor
3 10 15 16 hydrophobe
5 5 6 7 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61CB200000001

> <PUBCHEM_MMFF94_ENERGY>
26.7481

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18129946655108797750
11069576 57 18339908407279143935
11118852 30 18131628980470536343
11545043 162 16056609728614580100
11578080 2 18125975266027168713
11595378 159 17346301735363800535
11796584 16 17916859240419585951
12410352 35 18272083899022376335
12553582 1 18260562107795047520
12596599 1 18200030629779515239
12596602 18 17988350572303637020
12633257 1 17344909620430433051
12788726 201 17774442806256445591
12824470 246 18201430407282205033
13726171 33 16773528775008859977
13911987 19 17752777006234234556
14251757 17 15936407823611254925
14508693 111 17485619853182568863
14787075 74 18128824217061737392
15210252 30 14580861027282966247
15375462 189 18339658770926412793
15537594 2 18339663182158129137
17134984 74 17977365451058944759
17138139 8 17838881973876781159
17357779 13 17386570141808388662
17818456 19 17980764844321797785
18186145 218 16371018381533864441
20511986 3 18270667710908311457
20645477 70 17821729446417105201
20681651 13 18202567272135540569
20775530 9 17609498224896096186
21054139 6 18268707384707476004
21315764 371 18131059467880608474
21421861 104 17979104628749741136
235170 7 16226061006289999491
238 59 17749665315507439875
2838139 119 12181006081019680846
3459 110 12463278254988117653
46194498 28 16009899240788312383
5161694 15 16443062785995815955
59025328 239 18191562298839128405
633830 44 18193305037327195356
9709674 26 17894916182999166537

> <PUBCHEM_SHAPE_MULTIPOLES>
396.41
10.15
3.02
2.13
9.13
1.43
-0.42
3.98
-3.24
-2.06
0.37
1.88
0.17
-4.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.31

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
