60194063
  -OEChem-06201307553D

 64 68  0     1  0  0  0  0  0999 V2000
   -3.3806    3.2038    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -0.5435   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    3.1388    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -4.9391    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.1749   -0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.1039   -0.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -2.3530   -0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    2.7695    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.1341   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.8910    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    1.6652   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.6670   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -0.4098   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -0.3732   -0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4831   -1.0185   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    1.3807    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.3826   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.9813    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    2.1336    2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    0.8950    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -2.6031   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.7845   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    2.7471    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -1.3805    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -3.3575   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -3.8129    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.8631   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.5838    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -3.7812    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    1.3779    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    3.3287   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -6.1323    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    2.7990    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    1.2910    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    0.9148   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    2.4678   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    1.3564   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    2.7619   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -0.6657    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.8508    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.0146    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    0.0001    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230    2.0707    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    3.0790    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -1.8487   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -0.2239   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -0.4619   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -3.9180   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -2.8963    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -4.0224    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -4.7155    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    3.8509   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    2.1120   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.5737    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -0.8080   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    4.3860   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    2.7950   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540    3.2856   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    0.9559    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.3238    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    0.7351   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -6.9541    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -6.3630   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -6.0957    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194063

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.22
11 0.22
12 0.3
13 -0.16
14 0.48
15 -0.33
16 -0.1
18 0.63
19 -0.2
2 -0.68
20 -0.2
21 -0.15
22 0.28
23 0.57
24 -0.15
25 0.26
26 -0.15
27 0.33
28 -0.15
29 0.08
3 -0.57
30 0.27
31 0.27
32 0.28
4 -0.36
40 0.1
41 0.1
42 0.1
43 0.1
44 0.1
47 0.15
5 -0.51
51 0.15
54 0.15
55 0.4
6 -0.66
7 0.05
8 -0.81
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 cation
1 8 cation
4 5 9 10 11 rings
5 7 13 15 17 21 rings
6 17 21 24 26 28 29 rings
6 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03967D0F00000001

> <PUBCHEM_MMFF94_ENERGY>
91.551

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.006

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18121523477291201835
1100329 8 18339925909760900062
11007060 377 17984143927190645480
11135609 187 18336531820250369133
12422481 6 18114175320391283984
12788726 201 17472719381605051740
13140716 1 18409736183187847474
133893 2 18264468638533335205
13540713 4 17896324602457000309
13540713 5 18201711809513529877
13782708 43 12396836949493288528
138480 1 18049433748033599654
14028597 1 17917161506674178512
14114211 68 17900015710040347742
14363568 33 18192723236867455906
14400156 96 18262819367420300217
14790565 3 18410014368678629708
14866123 147 18267307723579833570
14955137 171 17979651030557946463
15042514 8 17182216358306678150
15230672 131 18335707178952309356
15439362 3 18263351517255426373
15927050 60 18413114969440104030
16067690 210 16271927069433972008
19591789 44 18337102497107918150
19611394 137 17898585180883243426
21120745 212 16823080701840636820
21133665 82 18341336699971791796
21796203 349 17763214373963993299
25147074 1 18059284393171612269
283562 15 17981881149481852831
350125 39 18266178520648091235
3680242 22 18336257960825141496
5265222 85 18191886693878091636
79837 15 18121781892066169690
9981440 41 18263916803559741163

> <PUBCHEM_SHAPE_MULTIPOLES>
615.14
10.14
7.08
1.43
1.21
10.01
-0.17
-11.14
-1.93
8.79
-1.83
-1.99
-0.64
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1325.262

> <PUBCHEM_SHAPE_VOLUME>
342.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$