443901
  -OEChem-05231307343D

 74 78  0     1  0  0  0  0  0999 V2000
    1.5846    1.6324   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    0.9799    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.2212   -1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    3.4789   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    4.3930    1.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.4699   -3.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    2.2741   -2.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.5027   -1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    1.5660    4.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.9496    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.1253    3.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -4.5329    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -4.9020    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214    0.6043   -3.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.5767    0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    2.9990    0.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2676    0.9160    1.8050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6241    3.0365    1.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4723    2.3200    2.6259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6135    1.5678   -1.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177    2.3457   -2.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1231    1.6180   -1.7039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0689    0.1623   -2.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8029   -0.5172   -1.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6700   -0.5441    1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    2.2485    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4449    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -0.9886    2.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.9276   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -2.7850    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -2.3307    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -3.2340    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -3.7135    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -1.8204   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -3.1310   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.5360    2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -1.1851   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.6891   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.0767   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -1.0882   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.5240   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    0.0182   -2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    1.0293   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    3.6787    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.4691    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    2.5719    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.8373    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    2.0100   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    3.3598   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    1.6593   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.1246   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.5997   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    1.6919    2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    3.2443    3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    4.4241   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    4.7910    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -1.9140   -3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -2.3535   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -2.5945   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.5889   -3.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.7713   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.3774   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.6728    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.6843    4.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -3.8155   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -0.1503    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    0.9147    3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.3848    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -5.0625    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -2.5347   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.3283    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -1.4884   -3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    1.3840   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    0.1257   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 55  1  0  0  0  0
  5 18  1  0  0  0  0
  5 56  1  0  0  0  0
  6 21  1  0  0  0  0
  6 60  1  0  0  0  0
  7 22  1  0  0  0  0
  7 61  1  0  0  0  0
  8 23  1  0  0  0  0
  8 62  1  0  0  0  0
  9 26  1  0  0  0  0
  9 64  1  0  0  0  0
 10 27  1  0  0  0  0
 10 34  1  0  0  0  0
 11 28  1  0  0  0  0
 11 36  1  0  0  0  0
 12 32  1  0  0  0  0
 12 69  1  0  0  0  0
 13 33  2  0  0  0  0
 14 42  1  0  0  0  0
 14 74  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 25  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 26  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 63  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 70  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 42  2  0  0  0  0
 40 72  1  0  0  0  0
 41 42  1  0  0  0  0
 41 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443901

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
27
28
17
6
33
13
22
34
25
29
14
21
5
18
30
12
32
3
19
9
2
31
20
26
35
16
8
10
11
24
4
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.16
11 -0.36
12 -0.53
13 -0.57
14 -0.53
15 0.28
16 0.28
17 0.42
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.28
23 0.28
24 0.28
25 -0.14
26 0.28
27 0.08
28 0.08
3 -0.56
30 0.09
31 -0.15
32 0.08
33 0.47
34 0.05
35 -0.14
36 0.28
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
55 0.4
56 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.15
64 0.4
65 0.15
69 0.45
7 -0.68
70 0.15
71 0.15
72 0.15
73 0.15
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 10 27 30 33 34 35 rings
6 2 15 16 17 18 19 rings
6 25 27 28 30 31 32 rings
6 3 20 21 22 23 24 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0006C5FD00000001

> <PUBCHEM_MMFF94_ENERGY>
142.5363

> <PUBCHEM_FEATURE_SELFOVERLAP>
126.996

> <PUBCHEM_SHAPE_FINGERPRINT>
11445158 3 16955965220330713604
12035759 4 18336551516595341489
12156800 1 17344055273967890054
13642711 20 17459493111711522261
15274700 242 18118997800186844470
15324884 4 14809948716179104657
15444296 8 15678946374335751957
15815584 197 17842245320059251195
16090146 7 18408319986747833322
20600515 1 18196916984606030808
20642791 178 17751333248845843515
469060 322 17322939054499129611
5081480 168 16987727964306244311
513532 50 17773570867354352695
550186 7 16100490507735899749

> <PUBCHEM_SHAPE_MULTIPOLES>
782.17
8.55
5.17
4.47
5.4
1.45
1.02
-0.93
-9.81
0.64
2.58
-0.9
-2.01
-4.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1702.349

> <PUBCHEM_SHAPE_VOLUME>
421.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$