77039
  -OEChem-10101916193D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.1460    1.7273   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -0.5547    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.0600   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.4693   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -0.4884   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.0213    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    0.6386   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -1.6335    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.6205   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -0.5246    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -1.6515    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.5695    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    2.6856    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.0009   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.4738   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.1700   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -0.6448    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    1.0216    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.5344   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -2.5173    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -2.5465    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.6586   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -0.0682    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    1.5934    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.5779    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    3.0910    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    2.2360    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    3.5040    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.0341   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.3496   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -0.9610    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  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
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77039

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.27
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.36
3 -0.9
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00012CEF00000002

> <PUBCHEM_MMFF94_ENERGY>
48.8783

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18335430023573039981
11401426 45 18335136518651558511
12251169 10 18260828237349150366
12390115 104 18199767867938422648
13024252 1 12251897096934451215
13140716 1 18118980327769611971
13296909 8 18334576819539948524
14577589 140 12107792916622352769
14614273 12 17968375629061807501
15042514 8 18263650730373488923
15048467 5 16773805792357999771
15209294 21 18270975535319368969
15219456 202 18200600189961671654
15279308 16 18059014977967176956
16945 1 18262820530611820463
17802600 8 18412542145673341080
17846911 113 18409451405291472454
18522853 276 18335139812675001708
200 152 18336256916652489159
20510252 161 18341615884353950200
20645477 70 14056712461981691298
21501502 16 18191867821026466195
22182937 141 17986962851159483800
23402539 116 18410284848243540487
23500284 214 18269843021078721552
23557571 272 18200890508212611436
23559900 14 18267594511879820486
2748010 2 18045798788119396071
351380 180 18412541037618991656
43471831 8 18113898213217179786
58734987 124 18410012151900102384
69090 78 18201438107726498622
90316 7 17530959147319661692

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
8.11
1.95
0.87
9.97
1.16
-0.01
0.83
1.6
-2.02
0.32
0.21
0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.827

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$