70246539
  -OEChem-04192416383D

 76 80  0     1  0  0  0  0  0999 V2000
   -2.2307    5.0171    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.6434   -0.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.8436   -1.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -2.5300   -0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -5.3890    0.5020 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4255   -0.8553   -0.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.3401   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.1031   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.8487   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    0.6231   -2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.0414   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.4609   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.4445   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.4548   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -2.9573   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -3.5166   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -4.4485    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.5892    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -4.2750   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -4.9719    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.4211   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.1776   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    0.9611    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    2.7840   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -6.1479    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    0.3017   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    0.0844    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.8991    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    3.2562    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    3.6995    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    4.2159    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -0.4906    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.7078    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017   -0.9953    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    4.6334    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    5.3801   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.8236   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -1.2689   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -1.7010   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.1197   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    1.2695   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -0.6081    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    0.8109    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.3160   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.8700   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    1.6504   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    2.1482   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    2.0795    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -2.6960   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -2.4191    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -3.0481   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -4.2073   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104   -4.6114    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -5.0446   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -4.6923   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -3.5860    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -4.2415    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -5.8537    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    3.1024   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -6.5195    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -7.0309    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -5.5433    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    0.6866   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.3131    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.5606    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    5.1042    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    3.7751    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898   -0.7148   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -1.0976    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -1.6115    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    5.1430    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    5.3185    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    3.7639    3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    6.4627   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    5.1834   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    4.9165    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 36  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 46  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 18  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  2  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 32  1  0  0  0  0
 26 63  1  0  0  0  0
 27 33  2  0  0  0  0
 27 64  1  0  0  0  0
 28 29  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 35  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  2  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70246539

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
97
73
60
59
66
93
104
58
76
91
69
74
95
41
107
25
101
19
33
7
17
54
45
105
92
106
48
10
38
35
23
52
98
29
56
96
46
99
39
42
77
43
37
62
49
67
53
71
32
30
100
84
80
65
64
78
103
5
16
47
34
87
21
27
11
20
26
24
90
15
50
70
12
89
82
40
94
88
57
4
18
14
13
102
79
83
36
22
63
9
8
55
44
86
81
6
85
75
3
2
68
51
31
28
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
11 0.27
12 0.27
13 0.41
14 0.41
15 0.37
16 0.37
18 -0.14
19 0.27
2 -0.81
20 0.27
22 0.72
23 0.31
24 -0.15
25 0.27
26 -0.15
27 -0.15
28 -0.15
29 -0.14
3 -0.87
30 0.08
31 0.14
32 -0.15
33 -0.15
34 -0.15
36 0.28
4 -0.84
46 0.4
5 -0.81
59 0.15
6 -0.62
63 0.15
64 0.15
65 0.15
68 0.15
69 0.15
7 -0.62
70 0.15
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 cation
1 3 donor
1 35 hydrophobe
1 5 cation
4 4 6 7 22 cation
6 18 26 27 32 33 34 rings
6 2 8 9 10 11 12 rings
6 21 23 24 28 29 30 rings
6 6 7 14 21 22 23 rings
7 4 5 15 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042FE08B00000001

> <PUBCHEM_MMFF94_ENERGY>
118.8619

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.854

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18413109459387394769
10290309 65 17906453229623854548
10319926 262 18272371958547870996
11059845 2 18338514136957605140
11399510 152 18128519635529415090
12788726 201 18047773747173394135
12988421 55 18123748660554827941
13008946 335 18126582115157080089
13009979 54 18116431629978503070
13540713 4 17774460290857065134
13540713 5 18115040717731294420
14844126 61 18336548304413705971
14856354 85 18411697686784397868
14950920 106 18337099164292892252
15320294 125 18114747010508356660
15324884 4 17273165468900964813
15444296 121 18411140238900399020
18393751 57 18267033751959566297
21033648 29 18126861403552948556
21133410 221 17558517362630368296
21814621 53 17988914554157330186
22889206 1 17545031603269629146
22956985 138 17398948765767866381
23522609 53 17969243212983796220
32027 91 17759515965199960799
3418910 222 18120937467717143604
3504750 166 18261944164452818526
3886686 26 18411695512882807313
4144715 1 18342742940530492632
4394409 98 18261099730891178269
50080093 196 17532348934423532034
563151 248 18187932725003395274
6058803 2 17971210333015636260
6679774 75 17680737859244294618
6691757 9 18338796719619380701
6697151 62 17622443166506642175
6700243 42 17769411457979426668
79837 15 18339091393183144127
9555976 147 18412260632400400352
9896288 288 18412827979741644531
9981440 41 18193003621381734465

> <PUBCHEM_SHAPE_MULTIPOLES>
705.11
16.16
8.89
1.93
41.22
6.22
-0.08
-1.57
-9.41
-20.73
-4.4
1.56
-0.57
-3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1501.881

> <PUBCHEM_SHAPE_VOLUME>
386.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$