91670
  -OEChem-05082414363D

 70 73  0     1  0  0  0  0  0999 V2000
    2.4617   -0.5547   -1.2370 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.9731   -0.0823 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.4901    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    2.2621    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    0.3558   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -2.5394   -1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079   -1.4523   -1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.8896    0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9642    1.5894   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2504    1.0476    0.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3798   -0.4792    0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3648    1.6813   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6338    3.0750   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -0.5993   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    3.1522   -0.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0828   -1.2684    0.5006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7341   -1.0902    0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4720    1.8311   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    1.0591    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    1.2531    0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8786   -0.2154    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.5181    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.8967   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.1270    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -2.5318    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6885   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.3940   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   -3.0054   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -2.1136   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -0.6266   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496   -0.5312    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0301   -1.5868   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3680   -1.5022    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3331   -2.5759   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    1.3981   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.1829    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    1.3595   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    3.4271    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    3.6884   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -0.7051   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.1416    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    3.7158    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -2.2550    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    2.8806    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    1.8486   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.4550    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    0.7537    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    2.0958    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.3989    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    4.9314   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    3.4222   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    3.9191   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -1.3290    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.1839    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -1.9191    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -3.2431    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.0315    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -0.0453   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -0.5552   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    0.5727   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -4.0501   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -0.6620    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4572    0.4695    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883   -1.4568   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983   -2.5863   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8179   -0.5155    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2098   -1.6163    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5373   -2.4727   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9260   -3.5765    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2837   -2.4960    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 57  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 50  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 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91670

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
28
15
39
10
30
3
29
25
12
5
35
8
23
21
14
20
16
33
32
13
38
34
6
26
37
11
17
22
27
19
7
31
36
18
2
24
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
11 0.34
12 0.06
16 0.28
17 0.28
2 -0.34
20 0.48
21 -0.28
22 0.45
25 -0.29
26 -0.14
27 0.34
28 -0.14
29 0.54
3 -0.68
30 0.66
31 0.06
4 -0.57
5 -0.43
56 0.15
57 0.4
58 0.15
6 -0.57
61 0.15
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 34 hydrophobe
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 12 13 15 rings
6 10 11 17 18 20 21 rings
6 17 21 25 26 28 29 rings
6 8 9 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001661600000001

> <PUBCHEM_MMFF94_ENERGY>
91.89

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18202003261836581259
10366900 7 17749681675549846552
11497681 19 18341896281689716356
117089 54 17912932673538374918
12422481 6 17561076986611614127
12522641 24 17631449140983365833
12592606 108 18342171212107069079
12623949 98 18130795507785864454
13248334 5 18051693536672085097
13617811 41 18041284352590731836
13685833 64 18408884066883541163
13690498 29 18263081015830103061
13782708 43 17988353776275412839
14347332 77 18265048033937618692
15082195 135 18115321084964950204
15320294 125 17703789250445141783
15361156 5 18042986275782752964
15721738 202 18130787875966420641
16728433 281 16010408191315583543
16991971 28 18408610275345165663
17134984 74 17894625963548318819
17492 89 18192705640581727090
18335252 98 18343018904668114216
19301679 30 18202289074582412021
20028762 73 18341327795376257270
20554085 129 11097857436252006741
20721686 146 7925327638547402954
21267235 1 18341615901839715839
21344244 181 18408325497006348531
22149856 69 18202286883795585753
22393880 68 18044653097377864708
22899556 105 18189900812232039034
23522609 53 18055665925610825393
23569917 315 18126570021353224462
23569943 247 17550680907331541826
255183 451 18334295396957595901
2838139 119 8070035467299578891
3918712 181 8430316814750655071
404807 78 16515976977318354147
439807 62 18187079577627830267
4461854 278 17917435354343314167
46194498 28 17313377994069240789
5028188 123 18200046036164647684
54039377 194 18342181055444163407
57527295 17 17750797632312051912
57676310 108 17845392006917226398
57828716 16 17131846343611068211
6058803 2 17100861933851615000
70251023 43 18409167675699745712
9962374 69 18267576000971791951

> <PUBCHEM_SHAPE_MULTIPOLES>
655.81
21.98
3.79
1.32
57.51
1.77
-0.31
-24.18
3.49
-0.79
1.12
-1.05
-0.19
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1394.825

> <PUBCHEM_SHAPE_VOLUME>
366.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$