60160237
  -OEChem-04262400483D

 74 78  0     1  0  0  0  0  0999 V2000
    2.8752   -2.2786    0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -1.1775   -1.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -2.8269   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    2.6836    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.8531    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    3.9843   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.3770   -0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    0.4599   -0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -3.1912    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -1.9181    1.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8425   -1.0082    0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2900   -3.9406    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -3.2094    3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.5423    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    0.1869   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    0.5081    1.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6301   -1.1597   -0.3078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7881    0.0729   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -1.7958   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.6191    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.5867   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.0583    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    2.4783   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -2.8155   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -1.8676   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.8421    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    3.3776   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -1.8197   -2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -0.7119   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.2818   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -1.5878   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708    0.4445    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2458   -0.7769   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    3.7386    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    4.6240    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    4.7409    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.8384    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.3519    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -3.5323    3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -5.0231    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -3.7977    3.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -2.3151    3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.1036    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.3867    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.9795    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.9290    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.9012   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -0.7732   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.1353   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.0453    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    3.0917   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    2.0979   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483   -3.0635   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -2.6296   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -3.6970   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -0.9714   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -2.2060   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -2.6595   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.2734   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.7871   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -2.8533   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.3374   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -1.3145   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303    2.1137    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    1.7124   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -2.4115   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490   -2.0337    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    0.1094    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9793    1.0562    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0577   -1.4066   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346   -0.4508   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    3.4105    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    5.1154    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    5.2929   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 34  2  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160237

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 0.38
11 0.2
12 -0.2
13 -0.2
15 -0.03
16 0.06
17 0.42
18 -0.29
19 0.66
2 -0.43
20 0.57
22 0.06
23 0.48
26 0.57
27 -0.04
28 0.28
29 0.3
3 -0.57
30 0.3
34 -0.15
35 -0.15
36 -0.01
37 0.1
39 0.1
4 -0.57
40 0.1
41 0.1
42 0.1
47 0.15
5 -0.57
6 -0.28
7 -0.47
72 0.15
73 0.15
74 0.15
8 -0.66
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 21 24 25 hydrophobe
5 6 27 34 35 36 rings
6 1 10 11 15 17 18 rings
6 7 11 14 15 16 20 rings
6 8 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395F8ED00000001

> <PUBCHEM_MMFF94_ENERGY>
87.402

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17895758365929827356
10074138 170 17398366007425971824
10305334 12 17754713234343399488
10675989 125 18341615978912913601
10721379 63 18410011022582576017
10930396 42 18267567050238861586
11578080 2 17314807406303031902
11763715 3 17829888733318304962
12166972 35 18059579048912109835
12788726 201 17471300552365557880
13140716 1 18261953071634865480
13150687 139 18128825328872698492
13540713 4 18043830876985249555
13692114 37 17983847063292624732
14068700 675 17987522524157768232
15001296 14 18411975901933651975
15439362 3 18338521940249121932
15664445 248 18341896247272046494
15927050 60 18055351598206857654
17980427 26 18189598592240775118
18681886 176 18130786724461653335
20775438 99 18196644310054577359
22182313 1 17971494024136864257
23559900 14 17988918938849141625
3004659 81 18271803489756568139
376196 1 18053374689459590848
59444896 2 17693051518007760386
6004065 56 18412830179481701270
6086070 43 18193266404571017621
6669772 16 18262234555101140737
6700243 42 17556033385215249166
70251023 43 18342746178276223473
9981440 41 17766837608881125416

> <PUBCHEM_SHAPE_MULTIPOLES>
695.69
11.94
5.87
2.32
27.54
5.42
-0.33
0.12
3.94
-10.34
-2.61
-2.18
-2.96
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1484.533

> <PUBCHEM_SHAPE_VOLUME>
382.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$